Catalog Number:

AG00G2OT

Chemical Name:

CECROPIN B

CAS Number:

80451-05-4

Molecular Formula:

C176H302N52O41S

Molecular Weight:

3834.6699

IUPAC Name:

(4S)-4-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

InChI:

InChI=1S/C176H302N52O41S/c1-25-97(15)140(174(269)224-139(96(13)14)168(263)212-113(57-36-43-72-179)155(250)199-101(19)145(240)198-91-134(234)228-79-50-64-128(228)167(262)202-104(22)149(244)225-141(98(16)26-2)171(266)203-105(23)148(243)222-137(94(9)10)169(264)219-123(82-93(7)8)152(247)196-89-132(232)205-119(65-67-135(235)236)156(251)201-102(20)146(241)206-112(56-35-42-71-178)154(249)200-103(21)147(242)215-122(144(187)239)81-92(5)6)221-133(233)90-197-153(248)126(85-129(185)229)217-160(255)118(63-49-78-193-176(190)191)213-172(267)143(100(18)28-4)227-166(261)127(86-130(186)230)218-157(252)111(62-48-77-192-175(188)189)204-131(231)88-195-151(246)121(69-80-270-24)211-159(254)114(58-37-44-73-180)207-161(256)120(66-68-136(237)238)214-173(268)142(99(17)27-3)226-163(258)117(61-40-47-76-183)208-158(253)115(59-38-45-74-181)209-164(259)124(83-106-51-30-29-31-52-106)220-170(265)138(95(11)12)223-162(257)116(60-39-46-75-182)210-165(260)125(216-150(245)109(184)54-34-41-70-177)84-107-87-194-110-55-33-32-53-108(107)110/h29-33,51-53,55,87,92-105,109,111-128,137-143,194H,25-28,34-50,54,56-86,88-91,177-184H2,1-24H3,(H2,185,229)(H2,186,230)(H2,187,239)(H,195,246)(H,196,247)(H,197,248)(H,198,240)(H,199,250)(H,200,249)(H,201,251)(H,202,262)(H,203,266)(H,204,231)(H,205,232)(H,206,241)(H,207,256)(H,208,253)(H,209,259)(H,210,260)(H,211,254)(H,212,263)(H,213,267)(H,214,268)(H,215,242)(H,216,245)(H,217,255)(H,218,252)(H,219,264)(H,220,265)(H,221,233)(H,222,243)(H,223,257)(H,224,269)(H,225,244)(H,226,258)(H,227,261)(H,235,236)(H,237,238)(H4,188,189,192)(H4,190,191,193)/t97-,98-,99-,100-,101-,102-,103-,104-,105-,109-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,137-,138-,139-,140-,141-,142-,143-/m0/s1

InChI Key:

YIQHNFUJWYYSEC-MQAAYMCRSA-N

SMILES:

NCCCCC(C(=O)NC(C(=O)NCC(=O)N1CCCC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)CC(C)C)C)CCCCN)C)CCC(=O)O)CC(C)C)C(C)C)C)C(CC)C)C)C)NC(=O)C(C(C)C)NC(=O)C(C(CC)C)NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(C(CC)C)NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(C(CC)C)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(C(C)C)NC(=O)C(NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(CCCCN)N)CCCCN)Cc1ccccc1)CCCCN)CCCCN)CCC(=O)O)CCCCN)CCSC)CCCNC(=N)N)CC(=O)N)CCCNC(=N)N)CC(=O)N

Complexity:

8830  

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

1  

Defined Atom Stereocenter Count:

35  

Defined Bond Stereocenter Count:

0

Exact Mass:

3833.29g/mol

Formal Charge:

0

Heavy Atom Count:

270  

Hydrogen Bond Acceptor Count:

52  

Hydrogen Bond Donor Count:

53  

Isotope Atom Count:

0

Molecular Weight:

3834.735g/mol

Monoisotopic Mass:

3832.287g/mol

Rotatable Bond Count:

138  

Topological Polar Surface Area:

1560A^2

Undefined Atom Stereocenter Count:

0

Undefined Bond Stereocenter Count:

0

XLogP3:

-8.4