5-benzylsulfanyl-3-[[2-[[2-(5-cyano-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid

C27H31N3O6S — CID 20651126

IUPAC5-benzylsulfanyl-3-[[2-[[2-(5-cyano-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
SMILESCOc1ccc(C#N)cc1CC(=O)NC(C(=O)NC(CC(=O)O)C(=O)CSCc1ccccc1)C(C)C
InChIInChI=1S/C27H31N3O6S/c1-17(2)26(30-24(32)12-20-11-19(14-28)9-10-23(20)36-3)27(35)29-21(13-25(33)34)22(31)16-37-15-18-7-5-4-6-8-18/h4-11,17,21,26H,12-13,15-16H2,1-3H3,(H,29,35)(H,30,32)(H,33,34)
InChIKeyJALFUZHDXQEDCG-UHFFFAOYSA-N
MW525.63 g/mol
LogP2.71
Rot. Bonds14

About 5-benzylsulfanyl-3-[[2-[[2-(5-cyano-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid

5-benzylsulfanyl-3-[[2-[[2-(5-cyano-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid (PubChem CID 20651126) has the molecular formula C27H31N3O6S and a molecular weight of 525.63 g/mol. Its IUPAC name is 5-benzylsulfanyl-3-[[2-[[2-(5-cyano-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid.

Molecular Properties

Compound Name5-benzylsulfanyl-3-[[2-[[2-(5-cyano-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
PubChem CID20651126
Molecular FormulaC27H31N3O6S
Molecular Weight525.63 g/mol
Exact Mass525.19
IUPAC Name5-benzylsulfanyl-3-[[2-[[2-(5-cyano-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
SMILESCOc1ccc(C#N)cc1CC(=O)NC(C(=O)NC(CC(=O)O)C(=O)CSCc1ccccc1)C(C)C
InChIInChI=1S/C27H31N3O6S/c1-17(2)26(30-24(32)12-20-11-19(14-28)9-10-23(20)36-3)27(35)29-21(13-25(33)34)22(31)16-37-15-18-7-5-4-6-8-18/h4-11,17,21,26H,12-13,15-16H2,1-3H3,(H,29,35)(H,30,32)(H,33,34)
InChIKeyJALFUZHDXQEDCG-UHFFFAOYSA-N
XLogP2.71
TPSA145.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.63
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-benzylsulfanyl-3-[[2-[[2-(5-cyano-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid with MolForge

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Related Compounds

5-benzylsulfanyl-3-[[2-[[2-(5-fluoro-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
CID 20651128
5-benzylsulfanyl-3-[[2-[[2-(5-hydroxy-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
CID 20651129
3-[[2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-benzylsulfanyl-4-oxopentanoic acid
CID 20651004
(3S)-3-[[(2S)-2-[[2-[5-(1-benzothiophen-2-yl)-2-methoxyphenyl]acetyl]amino]-3-methylbutanoyl]amino]-5-benzylsulfanyl-4-oxopentanoic acid
CID 10394275
5-benzylsulfanyl-3-[[(2S)-2-[[2-[2-methoxy-5-(tetrazol-1-yl)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
CID 59954112
5-[(3-bromophenyl)methylsulfanyl]-3-[[(2S)-2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
CID 59954180
(3S)-5-benzylsulfanyl-3-[[(2S)-2-[[2-[2-methoxy-5-(3-methyl-1,2-oxazol-5-yl)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
CID 59954195
5-benzylsulfanyl-3-[[2-[[2-[2-methoxy-5-(3-methyl-1,2-oxazol-5-yl)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
CID 20651102
3-[[(2S)-2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-[(2-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid
CID 59954194
5-benzylsulfanyl-3-[[(2S)-2-[[2-[5-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-methoxyphenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
CID 59954237
5-benzylsulfanyl-3-[[(2S)-2-[[2-[5-(cyclohexa-1,3-dien-1-ylmethoxy)-2-methoxyphenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
CID 59954159
(3S)-3-[[(2S)-2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(2-methylpropylsulfanyl)-4-oxopentanoic acid
CID 10074552

Frequently Asked Questions

What is the IUPAC name of 5-benzylsulfanyl-3-[[2-[[2-(5-cyano-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid?
The IUPAC name of 5-benzylsulfanyl-3-[[2-[[2-(5-cyano-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid (CID 20651126) is 5-benzylsulfanyl-3-[[2-[[2-(5-cyano-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid.
What is the SMILES notation for 5-benzylsulfanyl-3-[[2-[[2-(5-cyano-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid?
The canonical SMILES for 5-benzylsulfanyl-3-[[2-[[2-(5-cyano-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid is COc1ccc(C#N)cc1CC(=O)NC(C(=O)NC(CC(=O)O)C(=O)CSCc1ccccc1)C(C)C.
What is the InChIKey of 5-benzylsulfanyl-3-[[2-[[2-(5-cyano-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid?
The InChIKey is JALFUZHDXQEDCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O6S/c1-17(2)26(30-24(32)12-20-11-19(14-28)9-10-23(20)36-3)27(35)29-21(13-25(33)34)22(31)16-37-15-18-7-5-4-6-8-18/h4-11,17,21,26H,12-13,15-16H2,1-3H3,(H,29,35)(H,30,32)(H,33,34).
What are the key properties of 5-benzylsulfanyl-3-[[2-[[2-(5-cyano-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid?
5-benzylsulfanyl-3-[[2-[[2-(5-cyano-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid has a molecular weight of 525.63 g/mol, XLogP of 2.71, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylsulfanyl-3-[[2-[[2-(5-cyano-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid is sourced from PubChem (CID 20651126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).