(2S)-N-(1-carbamimidoylpiperidin-3-yl)-N-methyl-2-(naphthalen-2-ylsulfonylamino)-3-(3-nitrophenyl)propanamide

C26H30N6O5S — CID 67629269

About (2S)-N-(1-carbamimidoylpiperidin-3-yl)-N-methyl-2-(naphthalen-2-ylsulfonylamino)-3-(3-nitrophenyl)propanamide

(2S)-N-(1-carbamimidoylpiperidin-3-yl)-N-methyl-2-(naphthalen-2-ylsulfonylamino)-3-(3-nitrophenyl)propanamide (PubChem CID 67629269) has the molecular formula C26H30N6O5S and a molecular weight of 538.63 g/mol. Its IUPAC name is (2S)-N-(1-carbamimidoylpiperidin-3-yl)-N-methyl-2-(naphthalen-2-ylsulfonylamino)-3-(3-nitrophenyl)propanamide.

Molecular Properties

• Compound Name: (2S)-N-(1-carbamimidoylpiperidin-3-yl)-N-methyl-2-(naphthalen-2-ylsulfonylamino)-3-(3-nitrophenyl)propanamide
• PubChem CID: 67629269
• Molecular Formula: C26H30N6O5S
• Molecular Weight: 538.63 g/mol
• Exact Mass: 538.20
• IUPAC Name: (2S)-N-(1-carbamimidoylpiperidin-3-yl)-N-methyl-2-(naphthalen-2-ylsulfonylamino)-3-(3-nitrophenyl)propanamide
• SMILES: [H]/N=C(\N)N1CCCC(N(C)C(=O)[C@H](Cc2cccc([N+](=O)[O-])c2)NS(=O)(=O)c2ccc3ccccc3c2)C1
• InChI: InChI=1S/C26H30N6O5S/c1-30(22-10-5-13-31(17-22)26(27)28)25(33)24(15-18-6-4-9-21(14-18)32(34)35)29-38(36,37)23-12-11-19-7-2-3-8-20(19)16-23/h2-4,6-9,11-12,14,16,22,24,29H,5,10,13,15,17H2,1H3,(H3,27,28)/t22?,24-/m0/s1
• InChIKey: WVRHCVRNDMRPDE-GITCGBDTSA-N
• XLogP: 2.45
• TPSA: 162.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.63
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1-carbamimidoylpiperidin-3-yl)-N-methyl-2-(naphthalen-2-ylsulfonylamino)-3-(3-nitrophenyl)propanamide?

The IUPAC name of (2S)-N-(1-carbamimidoylpiperidin-3-yl)-N-methyl-2-(naphthalen-2-ylsulfonylamino)-3-(3-nitrophenyl)propanamide (CID 67629269) is (2S)-N-(1-carbamimidoylpiperidin-3-yl)-N-methyl-2-(naphthalen-2-ylsulfonylamino)-3-(3-nitrophenyl)propanamide.

What is the SMILES notation for (2S)-N-(1-carbamimidoylpiperidin-3-yl)-N-methyl-2-(naphthalen-2-ylsulfonylamino)-3-(3-nitrophenyl)propanamide?

The canonical SMILES for (2S)-N-(1-carbamimidoylpiperidin-3-yl)-N-methyl-2-(naphthalen-2-ylsulfonylamino)-3-(3-nitrophenyl)propanamide is [H]/N=C(\N)N1CCCC(N(C)C(=O)[C@H](Cc2cccc([N+](=O)[O-])c2)NS(=O)(=O)c2ccc3ccccc3c2)C1.

What is the InChIKey of (2S)-N-(1-carbamimidoylpiperidin-3-yl)-N-methyl-2-(naphthalen-2-ylsulfonylamino)-3-(3-nitrophenyl)propanamide?

The InChIKey is WVRHCVRNDMRPDE-GITCGBDTSA-N. The full InChI is InChI=1S/C26H30N6O5S/c1-30(22-10-5-13-31(17-22)26(27)28)25(33)24(15-18-6-4-9-21(14-18)32(34)35)29-38(36,37)23-12-11-19-7-2-3-8-20(19)16-23/h2-4,6-9,11-12,14,16,22,24,29H,5,10,13,15,17H2,1H3,(H3,27,28)/t22?,24-/m0/s1.

What are the key properties of (2S)-N-(1-carbamimidoylpiperidin-3-yl)-N-methyl-2-(naphthalen-2-ylsulfonylamino)-3-(3-nitrophenyl)propanamide?

(2S)-N-(1-carbamimidoylpiperidin-3-yl)-N-methyl-2-(naphthalen-2-ylsulfonylamino)-3-(3-nitrophenyl)propanamide has a molecular weight of 538.63 g/mol, XLogP of 2.45, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(1-carbamimidoylpiperidin-3-yl)-N-methyl-2-(naphthalen-2-ylsulfonylamino)-3-(3-nitrophenyl)propanamide is sourced from PubChem (CID 67629269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).