3-[[(2S)-4-[(3S)-1-carbamimidoylpiperidin-3-yl]-2-[(4-cyclopentylphenyl)sulfonylamino]butanoyl]-cyclopropylamino]propanoic acid

C27H41N5O5S — CID 70049330

About 3-[[(2S)-4-[(3S)-1-carbamimidoylpiperidin-3-yl]-2-[(4-cyclopentylphenyl)sulfonylamino]butanoyl]-cyclopropylamino]propanoic acid

3-[[(2S)-4-[(3S)-1-carbamimidoylpiperidin-3-yl]-2-[(4-cyclopentylphenyl)sulfonylamino]butanoyl]-cyclopropylamino]propanoic acid (PubChem CID 70049330) has the molecular formula C27H41N5O5S and a molecular weight of 547.72 g/mol. Its IUPAC name is 3-[[(2S)-4-[(3S)-1-carbamimidoylpiperidin-3-yl]-2-[(4-cyclopentylphenyl)sulfonylamino]butanoyl]-cyclopropylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[(2S)-4-[(3S)-1-carbamimidoylpiperidin-3-yl]-2-[(4-cyclopentylphenyl)sulfonylamino]butanoyl]-cyclopropylamino]propanoic acid
• PubChem CID: 70049330
• Molecular Formula: C27H41N5O5S
• Molecular Weight: 547.72 g/mol
• Exact Mass: 547.28
• IUPAC Name: 3-[[(2S)-4-[(3S)-1-carbamimidoylpiperidin-3-yl]-2-[(4-cyclopentylphenyl)sulfonylamino]butanoyl]-cyclopropylamino]propanoic acid
• SMILES: [H]/N=C(\N)N1CCC[C@@H](CC[C@H](NS(=O)(=O)c2ccc(C3CCCC3)cc2)C(=O)N(CCC(=O)O)C2CC2)C1
• InChI: InChI=1S/C27H41N5O5S/c28-27(29)31-16-3-4-19(18-31)7-14-24(26(35)32(22-10-11-22)17-15-25(33)34)30-38(36,37)23-12-8-21(9-13-23)20-5-1-2-6-20/h8-9,12-13,19-20,22,24,30H,1-7,10-11,14-18H2,(H3,28,29)(H,33,34)/t19-,24-/m0/s1
• InChIKey: QXTNXUZQOKJNPH-CYFREDJKSA-N
• XLogP: 2.84
• TPSA: 156.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.72
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

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 3-[[(2S)-4-[(3S)-1-carbamimidoylpiperidin-3-yl]-2-[(4-cyclopentylphenyl)sulfonylamino]butanoyl]-cyclopropylamino]propanoic acid?

The IUPAC name of 3-[[(2S)-4-[(3S)-1-carbamimidoylpiperidin-3-yl]-2-[(4-cyclopentylphenyl)sulfonylamino]butanoyl]-cyclopropylamino]propanoic acid (CID 70049330) is 3-[[(2S)-4-[(3S)-1-carbamimidoylpiperidin-3-yl]-2-[(4-cyclopentylphenyl)sulfonylamino]butanoyl]-cyclopropylamino]propanoic acid.

What is the SMILES notation for 3-[[(2S)-4-[(3S)-1-carbamimidoylpiperidin-3-yl]-2-[(4-cyclopentylphenyl)sulfonylamino]butanoyl]-cyclopropylamino]propanoic acid?

The canonical SMILES for 3-[[(2S)-4-[(3S)-1-carbamimidoylpiperidin-3-yl]-2-[(4-cyclopentylphenyl)sulfonylamino]butanoyl]-cyclopropylamino]propanoic acid is [H]/N=C(\N)N1CCC[C@@H](CC[C@H](NS(=O)(=O)c2ccc(C3CCCC3)cc2)C(=O)N(CCC(=O)O)C2CC2)C1.

What is the InChIKey of 3-[[(2S)-4-[(3S)-1-carbamimidoylpiperidin-3-yl]-2-[(4-cyclopentylphenyl)sulfonylamino]butanoyl]-cyclopropylamino]propanoic acid?

The InChIKey is QXTNXUZQOKJNPH-CYFREDJKSA-N. The full InChI is InChI=1S/C27H41N5O5S/c28-27(29)31-16-3-4-19(18-31)7-14-24(26(35)32(22-10-11-22)17-15-25(33)34)30-38(36,37)23-12-8-21(9-13-23)20-5-1-2-6-20/h8-9,12-13,19-20,22,24,30H,1-7,10-11,14-18H2,(H3,28,29)(H,33,34)/t19-,24-/m0/s1.

What are the key properties of 3-[[(2S)-4-[(3S)-1-carbamimidoylpiperidin-3-yl]-2-[(4-cyclopentylphenyl)sulfonylamino]butanoyl]-cyclopropylamino]propanoic acid?

3-[[(2S)-4-[(3S)-1-carbamimidoylpiperidin-3-yl]-2-[(4-cyclopentylphenyl)sulfonylamino]butanoyl]-cyclopropylamino]propanoic acid has a molecular weight of 547.72 g/mol, XLogP of 2.84, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S)-4-[(3S)-1-carbamimidoylpiperidin-3-yl]-2-[(4-cyclopentylphenyl)sulfonylamino]butanoyl]-cyclopropylamino]propanoic acid is sourced from PubChem (CID 70049330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).