4-[1-[(2S)-2-[[3-(3-aminopropanoylamino)phenyl]sulfinylamino]-3-(3-carbamimidoylphenyl)propanoyl]piperidin-4-yl]butanoic acid

C28H38N6O5S — CID 130388897

About 4-[1-[(2S)-2-[[3-(3-aminopropanoylamino)phenyl]sulfinylamino]-3-(3-carbamimidoylphenyl)propanoyl]piperidin-4-yl]butanoic acid

4-[1-[(2S)-2-[[3-(3-aminopropanoylamino)phenyl]sulfinylamino]-3-(3-carbamimidoylphenyl)propanoyl]piperidin-4-yl]butanoic acid (PubChem CID 130388897) has the molecular formula C28H38N6O5S and a molecular weight of 570.72 g/mol. Its IUPAC name is 4-[1-[(2S)-2-[[3-(3-aminopropanoylamino)phenyl]sulfinylamino]-3-(3-carbamimidoylphenyl)propanoyl]piperidin-4-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[1-[(2S)-2-[[3-(3-aminopropanoylamino)phenyl]sulfinylamino]-3-(3-carbamimidoylphenyl)propanoyl]piperidin-4-yl]butanoic acid
• PubChem CID: 130388897
• Molecular Formula: C28H38N6O5S
• Molecular Weight: 570.72 g/mol
• Exact Mass: 570.26
• IUPAC Name: 4-[1-[(2S)-2-[[3-(3-aminopropanoylamino)phenyl]sulfinylamino]-3-(3-carbamimidoylphenyl)propanoyl]piperidin-4-yl]butanoic acid
• SMILES: [H]/N=C(\N)c1cccc(C[C@H](NS(=O)c2cccc(NC(=O)CCN)c2)C(=O)N2CCC(CCCC(=O)O)CC2)c1
• InChI: InChI=1S/C28H38N6O5S/c29-13-10-25(35)32-22-7-3-8-23(18-22)40(39)33-24(17-20-5-1-6-21(16-20)27(30)31)28(38)34-14-11-19(12-15-34)4-2-9-26(36)37/h1,3,5-8,16,18-19,24,33H,2,4,9-15,17,29H2,(H3,30,31)(H,32,35)(H,36,37)/t24-,40?/m0/s1
• InChIKey: PURMCXWDWZXDOD-NKKYMYNVSA-N
• XLogP: 1.97
• TPSA: 191.70 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.72
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2S)-2-[[3-(3-aminopropanoylamino)phenyl]sulfinylamino]-3-(3-carbamimidoylphenyl)propanoyl]piperidin-4-yl]butanoic acid?

The IUPAC name of 4-[1-[(2S)-2-[[3-(3-aminopropanoylamino)phenyl]sulfinylamino]-3-(3-carbamimidoylphenyl)propanoyl]piperidin-4-yl]butanoic acid (CID 130388897) is 4-[1-[(2S)-2-[[3-(3-aminopropanoylamino)phenyl]sulfinylamino]-3-(3-carbamimidoylphenyl)propanoyl]piperidin-4-yl]butanoic acid.

What is the SMILES notation for 4-[1-[(2S)-2-[[3-(3-aminopropanoylamino)phenyl]sulfinylamino]-3-(3-carbamimidoylphenyl)propanoyl]piperidin-4-yl]butanoic acid?

The canonical SMILES for 4-[1-[(2S)-2-[[3-(3-aminopropanoylamino)phenyl]sulfinylamino]-3-(3-carbamimidoylphenyl)propanoyl]piperidin-4-yl]butanoic acid is [H]/N=C(\N)c1cccc(C[C@H](NS(=O)c2cccc(NC(=O)CCN)c2)C(=O)N2CCC(CCCC(=O)O)CC2)c1.

What is the InChIKey of 4-[1-[(2S)-2-[[3-(3-aminopropanoylamino)phenyl]sulfinylamino]-3-(3-carbamimidoylphenyl)propanoyl]piperidin-4-yl]butanoic acid?

The InChIKey is PURMCXWDWZXDOD-NKKYMYNVSA-N. The full InChI is InChI=1S/C28H38N6O5S/c29-13-10-25(35)32-22-7-3-8-23(18-22)40(39)33-24(17-20-5-1-6-21(16-20)27(30)31)28(38)34-14-11-19(12-15-34)4-2-9-26(36)37/h1,3,5-8,16,18-19,24,33H,2,4,9-15,17,29H2,(H3,30,31)(H,32,35)(H,36,37)/t24-,40?/m0/s1.

What are the key properties of 4-[1-[(2S)-2-[[3-(3-aminopropanoylamino)phenyl]sulfinylamino]-3-(3-carbamimidoylphenyl)propanoyl]piperidin-4-yl]butanoic acid?

4-[1-[(2S)-2-[[3-(3-aminopropanoylamino)phenyl]sulfinylamino]-3-(3-carbamimidoylphenyl)propanoyl]piperidin-4-yl]butanoic acid has a molecular weight of 570.72 g/mol, XLogP of 1.97, 14 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[(2S)-2-[[3-(3-aminopropanoylamino)phenyl]sulfinylamino]-3-(3-carbamimidoylphenyl)propanoyl]piperidin-4-yl]butanoic acid is sourced from PubChem (CID 130388897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).