(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-3-(5-hydroxy-1H-indol-3-yl)-2-(propylsulfonylamino)propanoyl]amino]pentanediamide

C27H35N7O6S — CID 58594981

About (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-3-(5-hydroxy-1H-indol-3-yl)-2-(propylsulfonylamino)propanoyl]amino]pentanediamide

(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-3-(5-hydroxy-1H-indol-3-yl)-2-(propylsulfonylamino)propanoyl]amino]pentanediamide (PubChem CID 58594981) has the molecular formula C27H35N7O6S and a molecular weight of 585.69 g/mol. Its IUPAC name is (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-3-(5-hydroxy-1H-indol-3-yl)-2-(propylsulfonylamino)propanoyl]amino]pentanediamide.

Molecular Properties

• Compound Name: (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-3-(5-hydroxy-1H-indol-3-yl)-2-(propylsulfonylamino)propanoyl]amino]pentanediamide
• PubChem CID: 58594981
• Molecular Formula: C27H35N7O6S
• Molecular Weight: 585.69 g/mol
• Exact Mass: 585.24
• IUPAC Name: (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-3-(5-hydroxy-1H-indol-3-yl)-2-(propylsulfonylamino)propanoyl]amino]pentanediamide
• SMILES: [H]/N=C(\N)c1ccc(CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccc(O)cc23)NS(=O)(=O)CCC)cc1
• InChI: InChI=1S/C27H35N7O6S/c1-2-11-41(39,40)34-23(12-18-15-31-21-8-7-19(35)13-20(18)21)27(38)33-22(9-10-24(28)36)26(37)32-14-16-3-5-17(6-4-16)25(29)30/h3-8,13,15,22-23,31,34-35H,2,9-12,14H2,1H3,(H2,28,36)(H3,29,30)(H,32,37)(H,33,38)/t22-,23+/m0/s1
• InChIKey: XGFWWNCJOGZAEJ-XZOQPEGZSA-N
• XLogP: 0.46
• TPSA: 233.35 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.69
LogP ≤ 5	0.46
H-Bond Donors ≤ 5	8
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-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-3-(5-hydroxy-1H-indol-3-yl)-2-(propylsulfonylamino)propanoyl]amino]pentanediamide?

The IUPAC name of (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-3-(5-hydroxy-1H-indol-3-yl)-2-(propylsulfonylamino)propanoyl]amino]pentanediamide (CID 58594981) is (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-3-(5-hydroxy-1H-indol-3-yl)-2-(propylsulfonylamino)propanoyl]amino]pentanediamide.

What is the SMILES notation for (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-3-(5-hydroxy-1H-indol-3-yl)-2-(propylsulfonylamino)propanoyl]amino]pentanediamide?

The canonical SMILES for (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-3-(5-hydroxy-1H-indol-3-yl)-2-(propylsulfonylamino)propanoyl]amino]pentanediamide is [H]/N=C(\N)c1ccc(CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccc(O)cc23)NS(=O)(=O)CCC)cc1.

What is the InChIKey of (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-3-(5-hydroxy-1H-indol-3-yl)-2-(propylsulfonylamino)propanoyl]amino]pentanediamide?

The InChIKey is XGFWWNCJOGZAEJ-XZOQPEGZSA-N. The full InChI is InChI=1S/C27H35N7O6S/c1-2-11-41(39,40)34-23(12-18-15-31-21-8-7-19(35)13-20(18)21)27(38)33-22(9-10-24(28)36)26(37)32-14-16-3-5-17(6-4-16)25(29)30/h3-8,13,15,22-23,31,34-35H,2,9-12,14H2,1H3,(H2,28,36)(H3,29,30)(H,32,37)(H,33,38)/t22-,23+/m0/s1.

What are the key properties of (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-3-(5-hydroxy-1H-indol-3-yl)-2-(propylsulfonylamino)propanoyl]amino]pentanediamide?

(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-3-(5-hydroxy-1H-indol-3-yl)-2-(propylsulfonylamino)propanoyl]amino]pentanediamide has a molecular weight of 585.69 g/mol, XLogP of 0.46, 15 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-3-(5-hydroxy-1H-indol-3-yl)-2-(propylsulfonylamino)propanoyl]amino]pentanediamide is sourced from PubChem (CID 58594981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).