1-[(2S)-2-[[3-(3-aminopropanoylamino)phenyl]sulfonylamino]-3-(3-carbamimidoylphenyl)propanoyl]piperidine-3-carboxamide

C25H33N7O5S — CID 25032202

About 1-[(2S)-2-[[3-(3-aminopropanoylamino)phenyl]sulfonylamino]-3-(3-carbamimidoylphenyl)propanoyl]piperidine-3-carboxamide

1-[(2S)-2-[[3-(3-aminopropanoylamino)phenyl]sulfonylamino]-3-(3-carbamimidoylphenyl)propanoyl]piperidine-3-carboxamide (PubChem CID 25032202) has the molecular formula C25H33N7O5S and a molecular weight of 543.65 g/mol. Its IUPAC name is 1-[(2S)-2-[[3-(3-aminopropanoylamino)phenyl]sulfonylamino]-3-(3-carbamimidoylphenyl)propanoyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(2S)-2-[[3-(3-aminopropanoylamino)phenyl]sulfonylamino]-3-(3-carbamimidoylphenyl)propanoyl]piperidine-3-carboxamide
• PubChem CID: 25032202
• Molecular Formula: C25H33N7O5S
• Molecular Weight: 543.65 g/mol
• Exact Mass: 543.23
• IUPAC Name: 1-[(2S)-2-[[3-(3-aminopropanoylamino)phenyl]sulfonylamino]-3-(3-carbamimidoylphenyl)propanoyl]piperidine-3-carboxamide
• SMILES: [H]/N=C(\N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CCN)c2)C(=O)N2CCCC(C(N)=O)C2)c1
• InChI: InChI=1S/C25H33N7O5S/c26-10-9-22(33)30-19-7-2-8-20(14-19)38(36,37)31-21(13-16-4-1-5-17(12-16)23(27)28)25(35)32-11-3-6-18(15-32)24(29)34/h1-2,4-5,7-8,12,14,18,21,31H,3,6,9-11,13,15,26H2,(H3,27,28)(H2,29,34)(H,30,33)/t18?,21-/m0/s1
• InChIKey: JINHXQDDSOFEQJ-ZYZRXSCRSA-N
• XLogP: -0.13
• TPSA: 214.56 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.65
LogP ≤ 5	-0.13
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

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 1-[(2S)-2-[[3-(3-aminopropanoylamino)phenyl]sulfonylamino]-3-(3-carbamimidoylphenyl)propanoyl]piperidine-3-carboxamide?

The IUPAC name of 1-[(2S)-2-[[3-(3-aminopropanoylamino)phenyl]sulfonylamino]-3-(3-carbamimidoylphenyl)propanoyl]piperidine-3-carboxamide (CID 25032202) is 1-[(2S)-2-[[3-(3-aminopropanoylamino)phenyl]sulfonylamino]-3-(3-carbamimidoylphenyl)propanoyl]piperidine-3-carboxamide.

What is the SMILES notation for 1-[(2S)-2-[[3-(3-aminopropanoylamino)phenyl]sulfonylamino]-3-(3-carbamimidoylphenyl)propanoyl]piperidine-3-carboxamide?

The canonical SMILES for 1-[(2S)-2-[[3-(3-aminopropanoylamino)phenyl]sulfonylamino]-3-(3-carbamimidoylphenyl)propanoyl]piperidine-3-carboxamide is [H]/N=C(\N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CCN)c2)C(=O)N2CCCC(C(N)=O)C2)c1.

What is the InChIKey of 1-[(2S)-2-[[3-(3-aminopropanoylamino)phenyl]sulfonylamino]-3-(3-carbamimidoylphenyl)propanoyl]piperidine-3-carboxamide?

The InChIKey is JINHXQDDSOFEQJ-ZYZRXSCRSA-N. The full InChI is InChI=1S/C25H33N7O5S/c26-10-9-22(33)30-19-7-2-8-20(14-19)38(36,37)31-21(13-16-4-1-5-17(12-16)23(27)28)25(35)32-11-3-6-18(15-32)24(29)34/h1-2,4-5,7-8,12,14,18,21,31H,3,6,9-11,13,15,26H2,(H3,27,28)(H2,29,34)(H,30,33)/t18?,21-/m0/s1.

What are the key properties of 1-[(2S)-2-[[3-(3-aminopropanoylamino)phenyl]sulfonylamino]-3-(3-carbamimidoylphenyl)propanoyl]piperidine-3-carboxamide?

1-[(2S)-2-[[3-(3-aminopropanoylamino)phenyl]sulfonylamino]-3-(3-carbamimidoylphenyl)propanoyl]piperidine-3-carboxamide has a molecular weight of 543.65 g/mol, XLogP of -0.13, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[[3-(3-aminopropanoylamino)phenyl]sulfonylamino]-3-(3-carbamimidoylphenyl)propanoyl]piperidine-3-carboxamide is sourced from PubChem (CID 25032202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).