(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-2-(ethylsulfonylamino)-3-[4-(4-methoxyphenyl)phenyl]propanoyl]amino]pentanediamide

C31H38N6O6S — CID 58594894

About (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-2-(ethylsulfonylamino)-3-[4-(4-methoxyphenyl)phenyl]propanoyl]amino]pentanediamide

(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-2-(ethylsulfonylamino)-3-[4-(4-methoxyphenyl)phenyl]propanoyl]amino]pentanediamide (PubChem CID 58594894) has the molecular formula C31H38N6O6S and a molecular weight of 622.75 g/mol. Its IUPAC name is (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-2-(ethylsulfonylamino)-3-[4-(4-methoxyphenyl)phenyl]propanoyl]amino]pentanediamide.

Molecular Properties

• Compound Name: (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-2-(ethylsulfonylamino)-3-[4-(4-methoxyphenyl)phenyl]propanoyl]amino]pentanediamide
• PubChem CID: 58594894
• Molecular Formula: C31H38N6O6S
• Molecular Weight: 622.75 g/mol
• Exact Mass: 622.26
• IUPAC Name: (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-2-(ethylsulfonylamino)-3-[4-(4-methoxyphenyl)phenyl]propanoyl]amino]pentanediamide
• SMILES: [H]/N=C(\N)c1ccc(CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccc(-c3ccc(OC)cc3)cc2)NS(=O)(=O)CC)cc1
• InChI: InChI=1S/C31H38N6O6S/c1-3-44(41,42)37-27(18-20-4-8-22(9-5-20)23-12-14-25(43-2)15-13-23)31(40)36-26(16-17-28(32)38)30(39)35-19-21-6-10-24(11-7-21)29(33)34/h4-15,26-27,37H,3,16-19H2,1-2H3,(H2,32,38)(H3,33,34)(H,35,39)(H,36,40)/t26-,27+/m0/s1
• InChIKey: ZTKZIUGTLWUNEU-RRPNLBNLSA-N
• XLogP: 1.56
• TPSA: 206.56 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.75
LogP ≤ 5	1.56
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-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-2-(ethylsulfonylamino)-3-[4-(4-methoxyphenyl)phenyl]propanoyl]amino]pentanediamide?

The IUPAC name of (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-2-(ethylsulfonylamino)-3-[4-(4-methoxyphenyl)phenyl]propanoyl]amino]pentanediamide (CID 58594894) is (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-2-(ethylsulfonylamino)-3-[4-(4-methoxyphenyl)phenyl]propanoyl]amino]pentanediamide.

What is the SMILES notation for (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-2-(ethylsulfonylamino)-3-[4-(4-methoxyphenyl)phenyl]propanoyl]amino]pentanediamide?

The canonical SMILES for (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-2-(ethylsulfonylamino)-3-[4-(4-methoxyphenyl)phenyl]propanoyl]amino]pentanediamide is [H]/N=C(\N)c1ccc(CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccc(-c3ccc(OC)cc3)cc2)NS(=O)(=O)CC)cc1.

What is the InChIKey of (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-2-(ethylsulfonylamino)-3-[4-(4-methoxyphenyl)phenyl]propanoyl]amino]pentanediamide?

The InChIKey is ZTKZIUGTLWUNEU-RRPNLBNLSA-N. The full InChI is InChI=1S/C31H38N6O6S/c1-3-44(41,42)37-27(18-20-4-8-22(9-5-20)23-12-14-25(43-2)15-13-23)31(40)36-26(16-17-28(32)38)30(39)35-19-21-6-10-24(11-7-21)29(33)34/h4-15,26-27,37H,3,16-19H2,1-2H3,(H2,32,38)(H3,33,34)(H,35,39)(H,36,40)/t26-,27+/m0/s1.

What are the key properties of (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-2-(ethylsulfonylamino)-3-[4-(4-methoxyphenyl)phenyl]propanoyl]amino]pentanediamide?

(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-2-(ethylsulfonylamino)-3-[4-(4-methoxyphenyl)phenyl]propanoyl]amino]pentanediamide has a molecular weight of 622.75 g/mol, XLogP of 1.56, 16 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-2-(ethylsulfonylamino)-3-[4-(4-methoxyphenyl)phenyl]propanoyl]amino]pentanediamide is sourced from PubChem (CID 58594894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).