2-[[(2S)-4-[(1-carbamimidoylpiperidin-3-yl)methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-propan-2-ylamino]acetic acid

C26H36N6O6S — CID 57144067

About 2-[[(2S)-4-[(1-carbamimidoylpiperidin-3-yl)methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-propan-2-ylamino]acetic acid

2-[[(2S)-4-[(1-carbamimidoylpiperidin-3-yl)methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-propan-2-ylamino]acetic acid (PubChem CID 57144067) has the molecular formula C26H36N6O6S and a molecular weight of 560.68 g/mol. Its IUPAC name is 2-[[(2S)-4-[(1-carbamimidoylpiperidin-3-yl)methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-propan-2-ylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-4-[(1-carbamimidoylpiperidin-3-yl)methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-propan-2-ylamino]acetic acid
• PubChem CID: 57144067
• Molecular Formula: C26H36N6O6S
• Molecular Weight: 560.68 g/mol
• Exact Mass: 560.24
• IUPAC Name: 2-[[(2S)-4-[(1-carbamimidoylpiperidin-3-yl)methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-propan-2-ylamino]acetic acid
• SMILES: [H]/N=C(\N)N1CCCC(CNC(=O)C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N(CC(=O)O)C(C)C)C1
• InChI: InChI=1S/C26H36N6O6S/c1-17(2)32(16-24(34)35)25(36)22(13-23(33)29-14-18-6-5-11-31(15-18)26(27)28)30-39(37,38)21-10-9-19-7-3-4-8-20(19)12-21/h3-4,7-10,12,17-18,22,30H,5-6,11,13-16H2,1-2H3,(H3,27,28)(H,29,33)(H,34,35)/t18?,22-/m0/s1
• InChIKey: MFRUICZPVMIEMI-YSYXNDDBSA-N
• XLogP: 0.92
• TPSA: 185.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.68
LogP ≤ 5	0.92
H-Bond Donors ≤ 5	5
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 2-[[(2S)-4-[(1-carbamimidoylpiperidin-3-yl)methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-propan-2-ylamino]acetic acid?

The IUPAC name of 2-[[(2S)-4-[(1-carbamimidoylpiperidin-3-yl)methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-propan-2-ylamino]acetic acid (CID 57144067) is 2-[[(2S)-4-[(1-carbamimidoylpiperidin-3-yl)methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-propan-2-ylamino]acetic acid.

What is the SMILES notation for 2-[[(2S)-4-[(1-carbamimidoylpiperidin-3-yl)methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-propan-2-ylamino]acetic acid?

The canonical SMILES for 2-[[(2S)-4-[(1-carbamimidoylpiperidin-3-yl)methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-propan-2-ylamino]acetic acid is [H]/N=C(\N)N1CCCC(CNC(=O)C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N(CC(=O)O)C(C)C)C1.

What is the InChIKey of 2-[[(2S)-4-[(1-carbamimidoylpiperidin-3-yl)methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-propan-2-ylamino]acetic acid?

The InChIKey is MFRUICZPVMIEMI-YSYXNDDBSA-N. The full InChI is InChI=1S/C26H36N6O6S/c1-17(2)32(16-24(34)35)25(36)22(13-23(33)29-14-18-6-5-11-31(15-18)26(27)28)30-39(37,38)21-10-9-19-7-3-4-8-20(19)12-21/h3-4,7-10,12,17-18,22,30H,5-6,11,13-16H2,1-2H3,(H3,27,28)(H,29,33)(H,34,35)/t18?,22-/m0/s1.

What are the key properties of 2-[[(2S)-4-[(1-carbamimidoylpiperidin-3-yl)methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-propan-2-ylamino]acetic acid?

2-[[(2S)-4-[(1-carbamimidoylpiperidin-3-yl)methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-propan-2-ylamino]acetic acid has a molecular weight of 560.68 g/mol, XLogP of 0.92, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-4-[(1-carbamimidoylpiperidin-3-yl)methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-propan-2-ylamino]acetic acid is sourced from PubChem (CID 57144067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).