N-[(2S)-1-[(1-carbamimidoylpiperidin-3-yl)methylamino]-3-(naphthalen-2-ylsulfonylamino)-1-oxopropan-2-yl]-2-hydroxybenzamide

C27H32N6O5S — CID 54391537

About N-[(2S)-1-[(1-carbamimidoylpiperidin-3-yl)methylamino]-3-(naphthalen-2-ylsulfonylamino)-1-oxopropan-2-yl]-2-hydroxybenzamide

N-[(2S)-1-[(1-carbamimidoylpiperidin-3-yl)methylamino]-3-(naphthalen-2-ylsulfonylamino)-1-oxopropan-2-yl]-2-hydroxybenzamide (PubChem CID 54391537) has the molecular formula C27H32N6O5S and a molecular weight of 552.66 g/mol. Its IUPAC name is N-[(2S)-1-[(1-carbamimidoylpiperidin-3-yl)methylamino]-3-(naphthalen-2-ylsulfonylamino)-1-oxopropan-2-yl]-2-hydroxybenzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(1-carbamimidoylpiperidin-3-yl)methylamino]-3-(naphthalen-2-ylsulfonylamino)-1-oxopropan-2-yl]-2-hydroxybenzamide
• PubChem CID: 54391537
• Molecular Formula: C27H32N6O5S
• Molecular Weight: 552.66 g/mol
• Exact Mass: 552.22
• IUPAC Name: N-[(2S)-1-[(1-carbamimidoylpiperidin-3-yl)methylamino]-3-(naphthalen-2-ylsulfonylamino)-1-oxopropan-2-yl]-2-hydroxybenzamide
• SMILES: [H]/N=C(\N)N1CCCC(CNC(=O)[C@H](CNS(=O)(=O)c2ccc3ccccc3c2)NC(=O)c2ccccc2O)C1
• InChI: InChI=1S/C27H32N6O5S/c28-27(29)33-13-5-6-18(17-33)15-30-26(36)23(32-25(35)22-9-3-4-10-24(22)34)16-31-39(37,38)21-12-11-19-7-1-2-8-20(19)14-21/h1-4,7-12,14,18,23,31,34H,5-6,13,15-17H2,(H3,28,29)(H,30,36)(H,32,35)/t18?,23-/m0/s1
• InChIKey: VGZKCBAQXMVVCZ-IMMUGOHXSA-N
• XLogP: 1.34
• TPSA: 177.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.66
LogP ≤ 5	1.34
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 N-[(2S)-1-[(1-carbamimidoylpiperidin-3-yl)methylamino]-3-(naphthalen-2-ylsulfonylamino)-1-oxopropan-2-yl]-2-hydroxybenzamide?

The IUPAC name of N-[(2S)-1-[(1-carbamimidoylpiperidin-3-yl)methylamino]-3-(naphthalen-2-ylsulfonylamino)-1-oxopropan-2-yl]-2-hydroxybenzamide (CID 54391537) is N-[(2S)-1-[(1-carbamimidoylpiperidin-3-yl)methylamino]-3-(naphthalen-2-ylsulfonylamino)-1-oxopropan-2-yl]-2-hydroxybenzamide.

What is the SMILES notation for N-[(2S)-1-[(1-carbamimidoylpiperidin-3-yl)methylamino]-3-(naphthalen-2-ylsulfonylamino)-1-oxopropan-2-yl]-2-hydroxybenzamide?

The canonical SMILES for N-[(2S)-1-[(1-carbamimidoylpiperidin-3-yl)methylamino]-3-(naphthalen-2-ylsulfonylamino)-1-oxopropan-2-yl]-2-hydroxybenzamide is [H]/N=C(\N)N1CCCC(CNC(=O)[C@H](CNS(=O)(=O)c2ccc3ccccc3c2)NC(=O)c2ccccc2O)C1.

What is the InChIKey of N-[(2S)-1-[(1-carbamimidoylpiperidin-3-yl)methylamino]-3-(naphthalen-2-ylsulfonylamino)-1-oxopropan-2-yl]-2-hydroxybenzamide?

The InChIKey is VGZKCBAQXMVVCZ-IMMUGOHXSA-N. The full InChI is InChI=1S/C27H32N6O5S/c28-27(29)33-13-5-6-18(17-33)15-30-26(36)23(32-25(35)22-9-3-4-10-24(22)34)16-31-39(37,38)21-12-11-19-7-1-2-8-20(19)14-21/h1-4,7-12,14,18,23,31,34H,5-6,13,15-17H2,(H3,28,29)(H,30,36)(H,32,35)/t18?,23-/m0/s1.

What are the key properties of N-[(2S)-1-[(1-carbamimidoylpiperidin-3-yl)methylamino]-3-(naphthalen-2-ylsulfonylamino)-1-oxopropan-2-yl]-2-hydroxybenzamide?

N-[(2S)-1-[(1-carbamimidoylpiperidin-3-yl)methylamino]-3-(naphthalen-2-ylsulfonylamino)-1-oxopropan-2-yl]-2-hydroxybenzamide has a molecular weight of 552.66 g/mol, XLogP of 1.34, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(1-carbamimidoylpiperidin-3-yl)methylamino]-3-(naphthalen-2-ylsulfonylamino)-1-oxopropan-2-yl]-2-hydroxybenzamide is sourced from PubChem (CID 54391537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).