(2S)-N'-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-N-cyclopropyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-(naphthalen-2-ylsulfonylamino)butanediamide

C29H38N8O5S — CID 67734294

About (2S)-N'-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-N-cyclopropyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-(naphthalen-2-ylsulfonylamino)butanediamide

(2S)-N'-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-N-cyclopropyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-(naphthalen-2-ylsulfonylamino)butanediamide (PubChem CID 67734294) has the molecular formula C29H38N8O5S and a molecular weight of 610.74 g/mol. Its IUPAC name is (2S)-N'-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-N-cyclopropyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-(naphthalen-2-ylsulfonylamino)butanediamide.

Molecular Properties

• Compound Name: (2S)-N'-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-N-cyclopropyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-(naphthalen-2-ylsulfonylamino)butanediamide
• PubChem CID: 67734294
• Molecular Formula: C29H38N8O5S
• Molecular Weight: 610.74 g/mol
• Exact Mass: 610.27
• IUPAC Name: (2S)-N'-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-N-cyclopropyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-(naphthalen-2-ylsulfonylamino)butanediamide
• SMILES: [H]/N=C(\N)N1CCC[C@@H](CNC(=O)C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N(CCc2noc(C)n2)C2CC2)C1
• InChI: InChI=1S/C29H38N8O5S/c1-19-33-26(34-42-19)12-14-37(23-9-10-23)28(39)25(16-27(38)32-17-20-5-4-13-36(18-20)29(30)31)35-43(40,41)24-11-8-21-6-2-3-7-22(21)15-24/h2-3,6-8,11,15,20,23,25,35H,4-5,9-10,12-14,16-18H2,1H3,(H3,30,31)(H,32,38)/t20-,25-/m0/s1
• InChIKey: XZRVXZLMKZOGTH-CPJSRVTESA-N
• XLogP: 1.52
• TPSA: 187.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.74
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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 (2S)-N'-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-N-cyclopropyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-(naphthalen-2-ylsulfonylamino)butanediamide?

The IUPAC name of (2S)-N'-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-N-cyclopropyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-(naphthalen-2-ylsulfonylamino)butanediamide (CID 67734294) is (2S)-N'-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-N-cyclopropyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-(naphthalen-2-ylsulfonylamino)butanediamide.

What is the SMILES notation for (2S)-N'-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-N-cyclopropyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-(naphthalen-2-ylsulfonylamino)butanediamide?

The canonical SMILES for (2S)-N'-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-N-cyclopropyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-(naphthalen-2-ylsulfonylamino)butanediamide is [H]/N=C(\N)N1CCC[C@@H](CNC(=O)C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N(CCc2noc(C)n2)C2CC2)C1.

What is the InChIKey of (2S)-N'-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-N-cyclopropyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-(naphthalen-2-ylsulfonylamino)butanediamide?

The InChIKey is XZRVXZLMKZOGTH-CPJSRVTESA-N. The full InChI is InChI=1S/C29H38N8O5S/c1-19-33-26(34-42-19)12-14-37(23-9-10-23)28(39)25(16-27(38)32-17-20-5-4-13-36(18-20)29(30)31)35-43(40,41)24-11-8-21-6-2-3-7-22(21)15-24/h2-3,6-8,11,15,20,23,25,35H,4-5,9-10,12-14,16-18H2,1H3,(H3,30,31)(H,32,38)/t20-,25-/m0/s1.

What are the key properties of (2S)-N'-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-N-cyclopropyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-(naphthalen-2-ylsulfonylamino)butanediamide?

(2S)-N'-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-N-cyclopropyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-(naphthalen-2-ylsulfonylamino)butanediamide has a molecular weight of 610.74 g/mol, XLogP of 1.52, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N'-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-N-cyclopropyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-(naphthalen-2-ylsulfonylamino)butanediamide is sourced from PubChem (CID 67734294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).