5-benzylsulfanyl-3-[[(2S)-2-[[2-[2-methoxy-5-(tetrazol-1-yl)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid

C27H32N6O6S — CID 59954112

IUPAC5-benzylsulfanyl-3-[[(2S)-2-[[2-[2-methoxy-5-(tetrazol-1-yl)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
SMILESCOc1ccc(-n2cnnn2)cc1CC(=O)N[C@H](C(=O)NC(CC(=O)O)C(=O)CSCc1ccccc1)C(C)C
InChIInChI=1S/C27H32N6O6S/c1-17(2)26(30-24(35)12-19-11-20(9-10-23(19)39-3)33-16-28-31-32-33)27(38)29-21(13-25(36)37)22(34)15-40-14-18-7-5-4-6-8-18/h4-11,16-17,21,26H,12-15H2,1-3H3,(H,29,38)(H,30,35)(H,36,37)/t21?,26-/m0/s1
InChIKeyFCMAKPJZAONCNB-UQTORGHUSA-N
MW568.66 g/mol
LogP1.82
Rot. Bonds15

About 5-benzylsulfanyl-3-[[(2S)-2-[[2-[2-methoxy-5-(tetrazol-1-yl)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid

5-benzylsulfanyl-3-[[(2S)-2-[[2-[2-methoxy-5-(tetrazol-1-yl)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid (PubChem CID 59954112) has the molecular formula C27H32N6O6S and a molecular weight of 568.66 g/mol. Its IUPAC name is 5-benzylsulfanyl-3-[[(2S)-2-[[2-[2-methoxy-5-(tetrazol-1-yl)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid.

Molecular Properties

Compound Name5-benzylsulfanyl-3-[[(2S)-2-[[2-[2-methoxy-5-(tetrazol-1-yl)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
PubChem CID59954112
Molecular FormulaC27H32N6O6S
Molecular Weight568.66 g/mol
Exact Mass568.21
IUPAC Name5-benzylsulfanyl-3-[[(2S)-2-[[2-[2-methoxy-5-(tetrazol-1-yl)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
SMILESCOc1ccc(-n2cnnn2)cc1CC(=O)N[C@H](C(=O)NC(CC(=O)O)C(=O)CSCc1ccccc1)C(C)C
InChIInChI=1S/C27H32N6O6S/c1-17(2)26(30-24(35)12-19-11-20(9-10-23(19)39-3)33-16-28-31-32-33)27(38)29-21(13-25(36)37)22(34)15-40-14-18-7-5-4-6-8-18/h4-11,16-17,21,26H,12-15H2,1-3H3,(H,29,38)(H,30,35)(H,36,37)/t21?,26-/m0/s1
InChIKeyFCMAKPJZAONCNB-UQTORGHUSA-N
XLogP1.82
TPSA165.40 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.66
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

5-benzylsulfanyl-3-[[(2S)-2-[[2-methoxy-5-(tetrazol-1-yl)benzoyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
CID 59954130
5-benzylsulfanyl-3-[[2-[[2-(5-fluoro-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
CID 20651128
3-[[2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-benzylsulfanyl-4-oxopentanoic acid
CID 20651004
5-benzylsulfanyl-3-[[2-[[2-(5-hydroxy-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
CID 20651129
5-benzylsulfanyl-3-[[2-[[2-(5-cyano-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
CID 20651126
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
(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
(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-[(3-bromophenyl)methylsulfanyl]-3-[[(2S)-2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
CID 59954180
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
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-(cyclohexa-1,3-dien-1-ylmethoxy)-2-methoxyphenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
CID 59954159

Frequently Asked Questions

What is the IUPAC name of 5-benzylsulfanyl-3-[[(2S)-2-[[2-[2-methoxy-5-(tetrazol-1-yl)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid?
The IUPAC name of 5-benzylsulfanyl-3-[[(2S)-2-[[2-[2-methoxy-5-(tetrazol-1-yl)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid (CID 59954112) is 5-benzylsulfanyl-3-[[(2S)-2-[[2-[2-methoxy-5-(tetrazol-1-yl)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid.
What is the SMILES notation for 5-benzylsulfanyl-3-[[(2S)-2-[[2-[2-methoxy-5-(tetrazol-1-yl)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid?
The canonical SMILES for 5-benzylsulfanyl-3-[[(2S)-2-[[2-[2-methoxy-5-(tetrazol-1-yl)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid is COc1ccc(-n2cnnn2)cc1CC(=O)N[C@H](C(=O)NC(CC(=O)O)C(=O)CSCc1ccccc1)C(C)C.
What is the InChIKey of 5-benzylsulfanyl-3-[[(2S)-2-[[2-[2-methoxy-5-(tetrazol-1-yl)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid?
The InChIKey is FCMAKPJZAONCNB-UQTORGHUSA-N. The full InChI is InChI=1S/C27H32N6O6S/c1-17(2)26(30-24(35)12-19-11-20(9-10-23(19)39-3)33-16-28-31-32-33)27(38)29-21(13-25(36)37)22(34)15-40-14-18-7-5-4-6-8-18/h4-11,16-17,21,26H,12-15H2,1-3H3,(H,29,38)(H,30,35)(H,36,37)/t21?,26-/m0/s1.
What are the key properties of 5-benzylsulfanyl-3-[[(2S)-2-[[2-[2-methoxy-5-(tetrazol-1-yl)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid?
5-benzylsulfanyl-3-[[(2S)-2-[[2-[2-methoxy-5-(tetrazol-1-yl)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid has a molecular weight of 568.66 g/mol, XLogP of 1.82, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylsulfanyl-3-[[(2S)-2-[[2-[2-methoxy-5-(tetrazol-1-yl)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid is sourced from PubChem (CID 59954112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).