(2S)-N'-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-N-cyclopropyl-2-[3-(1H-indol-3-yl)propanoylamino]-N-[2-(pyrazine-2-carbonylamino)ethyl]butanediamide

C32H42N10O4 — CID 67746201

About (2S)-N'-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-N-cyclopropyl-2-[3-(1H-indol-3-yl)propanoylamino]-N-[2-(pyrazine-2-carbonylamino)ethyl]butanediamide

(2S)-N'-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-N-cyclopropyl-2-[3-(1H-indol-3-yl)propanoylamino]-N-[2-(pyrazine-2-carbonylamino)ethyl]butanediamide (PubChem CID 67746201) has the molecular formula C32H42N10O4 and a molecular weight of 630.75 g/mol. Its IUPAC name is (2S)-N'-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-N-cyclopropyl-2-[3-(1H-indol-3-yl)propanoylamino]-N-[2-(pyrazine-2-carbonylamino)ethyl]butanediamide.

Molecular Properties

• Compound Name: (2S)-N'-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-N-cyclopropyl-2-[3-(1H-indol-3-yl)propanoylamino]-N-[2-(pyrazine-2-carbonylamino)ethyl]butanediamide
• PubChem CID: 67746201
• Molecular Formula: C32H42N10O4
• Molecular Weight: 630.75 g/mol
• Exact Mass: 630.34
• IUPAC Name: (2S)-N'-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-N-cyclopropyl-2-[3-(1H-indol-3-yl)propanoylamino]-N-[2-(pyrazine-2-carbonylamino)ethyl]butanediamide
• SMILES: [H]/N=C(\N)N1CCC[C@@H](CNC(=O)C[C@H](NC(=O)CCc2c[nH]c3ccccc23)C(=O)N(CCNC(=O)c2cnccn2)C2CC2)C1
• InChI: InChI=1S/C32H42N10O4/c33-32(34)41-14-3-4-21(20-41)17-39-29(44)16-26(40-28(43)10-7-22-18-38-25-6-2-1-5-24(22)25)31(46)42(23-8-9-23)15-13-37-30(45)27-19-35-11-12-36-27/h1-2,5-6,11-12,18-19,21,23,26,38H,3-4,7-10,13-17,20H2,(H3,33,34)(H,37,45)(H,39,44)(H,40,43)/t21-,26-/m0/s1
• InChIKey: CNBDKZVLDWWJKM-LVXARBLLSA-N
• XLogP: 0.91
• TPSA: 202.29 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.75
LogP ≤ 5	0.91
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

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-2-[3-(1H-indol-3-yl)propanoylamino]-N-[2-(pyrazine-2-carbonylamino)ethyl]butanediamide?

The IUPAC name of (2S)-N'-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-N-cyclopropyl-2-[3-(1H-indol-3-yl)propanoylamino]-N-[2-(pyrazine-2-carbonylamino)ethyl]butanediamide (CID 67746201) is (2S)-N'-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-N-cyclopropyl-2-[3-(1H-indol-3-yl)propanoylamino]-N-[2-(pyrazine-2-carbonylamino)ethyl]butanediamide.

What is the SMILES notation for (2S)-N'-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-N-cyclopropyl-2-[3-(1H-indol-3-yl)propanoylamino]-N-[2-(pyrazine-2-carbonylamino)ethyl]butanediamide?

The canonical SMILES for (2S)-N'-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-N-cyclopropyl-2-[3-(1H-indol-3-yl)propanoylamino]-N-[2-(pyrazine-2-carbonylamino)ethyl]butanediamide is [H]/N=C(\N)N1CCC[C@@H](CNC(=O)C[C@H](NC(=O)CCc2c[nH]c3ccccc23)C(=O)N(CCNC(=O)c2cnccn2)C2CC2)C1.

What is the InChIKey of (2S)-N'-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-N-cyclopropyl-2-[3-(1H-indol-3-yl)propanoylamino]-N-[2-(pyrazine-2-carbonylamino)ethyl]butanediamide?

The InChIKey is CNBDKZVLDWWJKM-LVXARBLLSA-N. The full InChI is InChI=1S/C32H42N10O4/c33-32(34)41-14-3-4-21(20-41)17-39-29(44)16-26(40-28(43)10-7-22-18-38-25-6-2-1-5-24(22)25)31(46)42(23-8-9-23)15-13-37-30(45)27-19-35-11-12-36-27/h1-2,5-6,11-12,18-19,21,23,26,38H,3-4,7-10,13-17,20H2,(H3,33,34)(H,37,45)(H,39,44)(H,40,43)/t21-,26-/m0/s1.

What are the key properties of (2S)-N'-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-N-cyclopropyl-2-[3-(1H-indol-3-yl)propanoylamino]-N-[2-(pyrazine-2-carbonylamino)ethyl]butanediamide?

(2S)-N'-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-N-cyclopropyl-2-[3-(1H-indol-3-yl)propanoylamino]-N-[2-(pyrazine-2-carbonylamino)ethyl]butanediamide has a molecular weight of 630.75 g/mol, XLogP of 0.91, 14 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N'-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-N-cyclopropyl-2-[3-(1H-indol-3-yl)propanoylamino]-N-[2-(pyrazine-2-carbonylamino)ethyl]butanediamide is sourced from PubChem (CID 67746201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).