Home Carboxys (5S,8S,14S,17S,20S)-14,17-Dibenzyl-5-carbamoyl-20-(carboxymethyl)-8-isobutyl-15-methyl-7,10,13,16,19,22-hexaoxo-2-thia-6,9,12,15,18,21-hexaazapentacosan-25-oic acid

(5S,8S,14S,17S,20S)-14,17-Dibenzyl-5-carbamoyl-20-(carboxymethyl)-8-isobutyl-15-methyl-7,10,13,16,19,22-hexaoxo-2-thia-6,9,12,15,18,21-hexaazapentacosan-25-oic acid

CAS No.:
106128-89-6
Catalog Number:
AG00845A
Molecular Formula:
C40H55N7O11S
Molecular Weight:
841.9700
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
1mg
≥98%
1 week
United States
$219
- +
5mg
99%
1 week
United States
$723
- +
10mg
99%
1 week
United States
$1223
- +
25mg
99%
1 week
United States
$2557
- +
Product Description
Catalog Number:
AG00845A
Chemical Name:
(5S,8S,14S,17S,20S)-14,17-Dibenzyl-5-carbamoyl-20-(carboxymethyl)-8-isobutyl-15-methyl-7,10,13,16,19,22-hexaoxo-2-thia-6,9,12,15,18,21-hexaazapentacosan-25-oic acid
CAS Number:
106128-89-6
Molecular Formula:
C40H55N7O11S
Molecular Weight:
841.9700
MDL Number:
MFCD00076799
IUPAC Name:
(3S)-4-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(3-carboxypropanoylamino)-4-oxobutanoic acid
InChI:
InChI=1S/C40H55N7O11S/c1-24(2)19-28(37(55)45-27(36(41)54)17-18-59-4)44-33(49)23-42-39(57)31(21-26-13-9-6-10-14-26)47(3)40(58)30(20-25-11-7-5-8-12-25)46-38(56)29(22-35(52)53)43-32(48)15-16-34(50)51/h5-14,24,27-31H,15-23H2,1-4H3,(H2,41,54)(H,42,57)(H,43,48)(H,44,49)(H,45,55)(H,46,56)(H,50,51)(H,52,53)/t27-,28-,29-,30-,31-/m0/s1
InChI Key:
HMHYXLVEFVGOPM-QKUYTOGTSA-N
SMILES:
CSCC[C@@H](C(=O)N)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](N(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCC(=O)O)CC(=O)O)Cc1ccccc1)C)Cc1ccccc1)CC(C)C
Properties
Complexity:
1450  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
5  
Defined Bond Stereocenter Count:
0
Exact Mass:
841.368g/mol
Formal Charge:
0
Heavy Atom Count:
59  
Hydrogen Bond Acceptor Count:
12  
Hydrogen Bond Donor Count:
8  
Isotope Atom Count:
0
Molecular Weight:
841.978g/mol
Monoisotopic Mass:
841.368g/mol
Rotatable Bond Count:
26  
Topological Polar Surface Area:
309A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.1  
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Properties