(3S)-4-[[(1S)-2-[[(2S)-1-[[(E,2S)-1-cyano-4-methylsulfonylbut-3-en-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxo-1-phenylethyl]amino]-4-oxo-3-[(2-oxo-2-phenylmethoxyethyl)amino]butanoic acid

C32H39N5O9S — CID 71471002

IUPAC(3S)-4-[[(1S)-2-[[(2S)-1-[[(E,2S)-1-cyano-4-methylsulfonylbut-3-en-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxo-1-phenylethyl]amino]-4-oxo-3-[(2-oxo-2-phenylmethoxyethyl)amino]butanoic acid
SMILESCC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NCC(=O)OCc1ccccc1)c1ccccc1)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC#N
InChIInChI=1S/C32H39N5O9S/c1-21(2)28(31(42)35-24(14-16-33)15-17-47(3,44)45)36-32(43)29(23-12-8-5-9-13-23)37-30(41)25(18-26(38)39)34-19-27(40)46-20-22-10-6-4-7-11-22/h4-13,15,17,21,24-25,28-29,34H,14,18-20H2,1-3H3,(H,35,42)(H,36,43)(H,37,41)(H,38,39)/b17-15+/t24-,25-,28-,29-/m0/s1
InChIKeyMDSYAIGTOXEJCY-HHHDWLABSA-N
MW669.76 g/mol
LogP1.12
Rot. Bonds18

About (3S)-4-[[(1S)-2-[[(2S)-1-[[(E,2S)-1-cyano-4-methylsulfonylbut-3-en-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxo-1-phenylethyl]amino]-4-oxo-3-[(2-oxo-2-phenylmethoxyethyl)amino]butanoic acid

(3S)-4-[[(1S)-2-[[(2S)-1-[[(E,2S)-1-cyano-4-methylsulfonylbut-3-en-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxo-1-phenylethyl]amino]-4-oxo-3-[(2-oxo-2-phenylmethoxyethyl)amino]butanoic acid (PubChem CID 71471002) has the molecular formula C32H39N5O9S and a molecular weight of 669.76 g/mol. Its IUPAC name is (3S)-4-[[(1S)-2-[[(2S)-1-[[(E,2S)-1-cyano-4-methylsulfonylbut-3-en-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxo-1-phenylethyl]amino]-4-oxo-3-[(2-oxo-2-phenylmethoxyethyl)amino]butanoic acid.

Molecular Properties

Compound Name(3S)-4-[[(1S)-2-[[(2S)-1-[[(E,2S)-1-cyano-4-methylsulfonylbut-3-en-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxo-1-phenylethyl]amino]-4-oxo-3-[(2-oxo-2-phenylmethoxyethyl)amino]butanoic acid
PubChem CID71471002
Molecular FormulaC32H39N5O9S
Molecular Weight669.76 g/mol
Exact Mass669.25
IUPAC Name(3S)-4-[[(1S)-2-[[(2S)-1-[[(E,2S)-1-cyano-4-methylsulfonylbut-3-en-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxo-1-phenylethyl]amino]-4-oxo-3-[(2-oxo-2-phenylmethoxyethyl)amino]butanoic acid
SMILESCC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NCC(=O)OCc1ccccc1)c1ccccc1)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC#N
InChIInChI=1S/C32H39N5O9S/c1-21(2)28(31(42)35-24(14-16-33)15-17-47(3,44)45)36-32(43)29(23-12-8-5-9-13-23)37-30(41)25(18-26(38)39)34-19-27(40)46-20-22-10-6-4-7-11-22/h4-13,15,17,21,24-25,28-29,34H,14,18-20H2,1-3H3,(H,35,42)(H,36,43)(H,37,41)(H,38,39)/b17-15+/t24-,25-,28-,29-/m0/s1
InChIKeyMDSYAIGTOXEJCY-HHHDWLABSA-N
XLogP1.12
TPSA220.86 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500669.76
LogP ≤ 51.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (3S)-4-[[(1S)-2-[[(2S)-1-[[(E,2S)-1-cyano-4-methylsulfonylbut-3-en-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxo-1-phenylethyl]amino]-4-oxo-3-[(2-oxo-2-phenylmethoxyethyl)amino]butanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(E)-4-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-phenylacetyl]amino]-3-methylbutanoyl]amino]-6-methylsulfonylhex-5-enoic acid
CID 135202243
(E,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-phenylacetyl]amino]-3-methylbutanoyl]amino]-5-propan-2-ylsulfonylpent-4-enoic acid
CID 88542587
5-O-benzyl 1-O-methyl (3R)-3-[[(1S,4S)-4-[[(E,3S)-5-methoxy-1-methylsulfonyl-5-oxopent-1-en-3-yl]carbamoyl]-5-methyl-2-oxo-1-phenylhexyl]carbamoyl]pentanedioate
CID 147902261
5-O-benzyl 1-O-ethyl (3R)-3-[[(1S,4S)-4-[[(E,3S)-5-ethoxy-1-methylsulfonyl-5-oxopent-1-en-3-yl]carbamoyl]-5-methyl-2-oxo-1-phenylhexyl]carbamoyl]pentanedioate
CID 147604936
(E,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-quinolin-2-ylpropanoyl]amino]-3-methylbutanoyl]amino]-5-methylsulfonylpent-4-enoic acid
CID 44520165
5-O-benzyl 1-O-tert-butyl (3S)-3-[[(1S,4S)-5-methyl-4-[[(E,3S)-6-[(2-methylpropan-2-yl)oxy]-1-methylsulfonyl-6-oxohex-1-en-3-yl]carbamoyl]-2-oxo-1-phenylhexyl]carbamoyl]pentanedioate
CID 159170187
5-[[1-[[1-[(1-carboxy-4-methylsulfonylbut-3-en-2-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-quinolin-2-ylpropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 90788808
(E,3S)-5-(benzenesulfonyl)-3-[[(2S)-2-[[2-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-phenylacetyl]amino]-1-hydroxy-3-methylbutyl]amino]pent-4-enoic acid
CID 163702501
tert-butyl (4S)-5-[[(2S)-3-methyl-1-[[(E,3S)-5-[(2-methylpropan-2-yl)oxy]-1-methylsulfonyl-5-oxopent-1-en-3-yl]amino]-1-oxobutan-2-yl]amino]-5-oxo-4-[[(2S)-4-oxo-2-(phenylmethoxycarbonylamino)-4-prop-1-en-2-yloxybutanoyl]amino]pentanoate
CID 88965788
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-2-phenylacetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
CID 59601455
benzyl N-[4-methyl-1-[[4-methyl-1-[[(E)-4-methylsulfonyl-1-phenylbut-3-en-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 10210470
(E,3S)-5-(benzenesulfonyl)-3-[[(2S)-2-[[2-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-pyridin-2-ylpropanoyl]amino]-3-methylbutanoyl]amino]pent-4-enoic acid
CID 143896013

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(1S)-2-[[(2S)-1-[[(E,2S)-1-cyano-4-methylsulfonylbut-3-en-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxo-1-phenylethyl]amino]-4-oxo-3-[(2-oxo-2-phenylmethoxyethyl)amino]butanoic acid?
The IUPAC name of (3S)-4-[[(1S)-2-[[(2S)-1-[[(E,2S)-1-cyano-4-methylsulfonylbut-3-en-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxo-1-phenylethyl]amino]-4-oxo-3-[(2-oxo-2-phenylmethoxyethyl)amino]butanoic acid (CID 71471002) is (3S)-4-[[(1S)-2-[[(2S)-1-[[(E,2S)-1-cyano-4-methylsulfonylbut-3-en-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxo-1-phenylethyl]amino]-4-oxo-3-[(2-oxo-2-phenylmethoxyethyl)amino]butanoic acid.
What is the SMILES notation for (3S)-4-[[(1S)-2-[[(2S)-1-[[(E,2S)-1-cyano-4-methylsulfonylbut-3-en-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxo-1-phenylethyl]amino]-4-oxo-3-[(2-oxo-2-phenylmethoxyethyl)amino]butanoic acid?
The canonical SMILES for (3S)-4-[[(1S)-2-[[(2S)-1-[[(E,2S)-1-cyano-4-methylsulfonylbut-3-en-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxo-1-phenylethyl]amino]-4-oxo-3-[(2-oxo-2-phenylmethoxyethyl)amino]butanoic acid is CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NCC(=O)OCc1ccccc1)c1ccccc1)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC#N.
What is the InChIKey of (3S)-4-[[(1S)-2-[[(2S)-1-[[(E,2S)-1-cyano-4-methylsulfonylbut-3-en-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxo-1-phenylethyl]amino]-4-oxo-3-[(2-oxo-2-phenylmethoxyethyl)amino]butanoic acid?
The InChIKey is MDSYAIGTOXEJCY-HHHDWLABSA-N. The full InChI is InChI=1S/C32H39N5O9S/c1-21(2)28(31(42)35-24(14-16-33)15-17-47(3,44)45)36-32(43)29(23-12-8-5-9-13-23)37-30(41)25(18-26(38)39)34-19-27(40)46-20-22-10-6-4-7-11-22/h4-13,15,17,21,24-25,28-29,34H,14,18-20H2,1-3H3,(H,35,42)(H,36,43)(H,37,41)(H,38,39)/b17-15+/t24-,25-,28-,29-/m0/s1.
What are the key properties of (3S)-4-[[(1S)-2-[[(2S)-1-[[(E,2S)-1-cyano-4-methylsulfonylbut-3-en-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxo-1-phenylethyl]amino]-4-oxo-3-[(2-oxo-2-phenylmethoxyethyl)amino]butanoic acid?
(3S)-4-[[(1S)-2-[[(2S)-1-[[(E,2S)-1-cyano-4-methylsulfonylbut-3-en-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxo-1-phenylethyl]amino]-4-oxo-3-[(2-oxo-2-phenylmethoxyethyl)amino]butanoic acid has a molecular weight of 669.76 g/mol, XLogP of 1.12, 18 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[(1S)-2-[[(2S)-1-[[(E,2S)-1-cyano-4-methylsulfonylbut-3-en-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxo-1-phenylethyl]amino]-4-oxo-3-[(2-oxo-2-phenylmethoxyethyl)amino]butanoic acid is sourced from PubChem (CID 71471002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).