(3S,6R)-6-benzyl-7-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-[[2-[4-(formamidomethyl)phenyl]acetyl]amino]-4,7-dioxoheptanoic acid

C27H31N3O8S — CID 157478217

About (3S,6R)-6-benzyl-7-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-[[2-[4-(formamidomethyl)phenyl]acetyl]amino]-4,7-dioxoheptanoic acid

(3S,6R)-6-benzyl-7-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-[[2-[4-(formamidomethyl)phenyl]acetyl]amino]-4,7-dioxoheptanoic acid (PubChem CID 157478217) has the molecular formula C27H31N3O8S and a molecular weight of 557.63 g/mol. Its IUPAC name is (3S,6R)-6-benzyl-7-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-[[2-[4-(formamidomethyl)phenyl]acetyl]amino]-4,7-dioxoheptanoic acid.

Molecular Properties

• Compound Name: (3S,6R)-6-benzyl-7-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-[[2-[4-(formamidomethyl)phenyl]acetyl]amino]-4,7-dioxoheptanoic acid
• PubChem CID: 157478217
• Molecular Formula: C27H31N3O8S
• Molecular Weight: 557.63 g/mol
• Exact Mass: 557.18
• IUPAC Name: (3S,6R)-6-benzyl-7-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-[[2-[4-(formamidomethyl)phenyl]acetyl]amino]-4,7-dioxoheptanoic acid
• SMILES: O=CNCc1ccc(CC(=O)N[C@@H](CC(=O)O)C(=O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H](CS)C(=O)O)cc1
• InChI: InChI=1S/C27H31N3O8S/c31-16-28-14-19-8-6-18(7-9-19)11-24(33)29-21(13-25(34)35)23(32)12-20(10-17-4-2-1-3-5-17)26(36)30-22(15-39)27(37)38/h1-9,16,20-22,39H,10-15H2,(H,28,31)(H,29,33)(H,30,36)(H,34,35)(H,37,38)/t20-,21+,22+/m1/s1
• InChIKey: GZWQHOLORQDJFC-FSSWDIPSSA-N
• XLogP: 0.75
• TPSA: 178.97 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.63
LogP ≤ 5	0.75
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-6-benzyl-7-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-[[2-[4-(formamidomethyl)phenyl]acetyl]amino]-4,7-dioxoheptanoic acid?

The IUPAC name of (3S,6R)-6-benzyl-7-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-[[2-[4-(formamidomethyl)phenyl]acetyl]amino]-4,7-dioxoheptanoic acid (CID 157478217) is (3S,6R)-6-benzyl-7-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-[[2-[4-(formamidomethyl)phenyl]acetyl]amino]-4,7-dioxoheptanoic acid.

What is the SMILES notation for (3S,6R)-6-benzyl-7-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-[[2-[4-(formamidomethyl)phenyl]acetyl]amino]-4,7-dioxoheptanoic acid?

The canonical SMILES for (3S,6R)-6-benzyl-7-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-[[2-[4-(formamidomethyl)phenyl]acetyl]amino]-4,7-dioxoheptanoic acid is O=CNCc1ccc(CC(=O)N[C@@H](CC(=O)O)C(=O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H](CS)C(=O)O)cc1.

What is the InChIKey of (3S,6R)-6-benzyl-7-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-[[2-[4-(formamidomethyl)phenyl]acetyl]amino]-4,7-dioxoheptanoic acid?

The InChIKey is GZWQHOLORQDJFC-FSSWDIPSSA-N. The full InChI is InChI=1S/C27H31N3O8S/c31-16-28-14-19-8-6-18(7-9-19)11-24(33)29-21(13-25(34)35)23(32)12-20(10-17-4-2-1-3-5-17)26(36)30-22(15-39)27(37)38/h1-9,16,20-22,39H,10-15H2,(H,28,31)(H,29,33)(H,30,36)(H,34,35)(H,37,38)/t20-,21+,22+/m1/s1.

What are the key properties of (3S,6R)-6-benzyl-7-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-[[2-[4-(formamidomethyl)phenyl]acetyl]amino]-4,7-dioxoheptanoic acid?

(3S,6R)-6-benzyl-7-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-[[2-[4-(formamidomethyl)phenyl]acetyl]amino]-4,7-dioxoheptanoic acid has a molecular weight of 557.63 g/mol, XLogP of 0.75, 17 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R)-6-benzyl-7-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-[[2-[4-(formamidomethyl)phenyl]acetyl]amino]-4,7-dioxoheptanoic acid is sourced from PubChem (CID 157478217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).