(3S)-N'-[(4-carbamimidoylphenyl)methyl]-2-[2-(4-hydroxyphenyl)ethylamino]-3-methyl-2-(2-phenylethyl)butanediamide

C29H35N5O3 — CID 153287005

About (3S)-N'-[(4-carbamimidoylphenyl)methyl]-2-[2-(4-hydroxyphenyl)ethylamino]-3-methyl-2-(2-phenylethyl)butanediamide

(3S)-N'-[(4-carbamimidoylphenyl)methyl]-2-[2-(4-hydroxyphenyl)ethylamino]-3-methyl-2-(2-phenylethyl)butanediamide (PubChem CID 153287005) has the molecular formula C29H35N5O3 and a molecular weight of 501.63 g/mol. Its IUPAC name is (3S)-N'-[(4-carbamimidoylphenyl)methyl]-2-[2-(4-hydroxyphenyl)ethylamino]-3-methyl-2-(2-phenylethyl)butanediamide.

Molecular Properties

• Compound Name: (3S)-N'-[(4-carbamimidoylphenyl)methyl]-2-[2-(4-hydroxyphenyl)ethylamino]-3-methyl-2-(2-phenylethyl)butanediamide
• PubChem CID: 153287005
• Molecular Formula: C29H35N5O3
• Molecular Weight: 501.63 g/mol
• Exact Mass: 501.27
• IUPAC Name: (3S)-N'-[(4-carbamimidoylphenyl)methyl]-2-[2-(4-hydroxyphenyl)ethylamino]-3-methyl-2-(2-phenylethyl)butanediamide
• SMILES: [H]/N=C(\N)c1ccc(CNC(=O)[C@@H](C)C(CCc2ccccc2)(NCCc2ccc(O)cc2)C(N)=O)cc1
• InChI: InChI=1S/C29H35N5O3/c1-20(27(36)33-19-23-7-11-24(12-8-23)26(30)31)29(28(32)37,17-15-21-5-3-2-4-6-21)34-18-16-22-9-13-25(35)14-10-22/h2-14,20,34-35H,15-19H2,1H3,(H3,30,31)(H2,32,37)(H,33,36)/t20-,29?/m1/s1
• InChIKey: JHGQRVKYIHPYBR-CUXXENAFSA-N
• XLogP: 2.62
• TPSA: 154.32 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.63
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

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 (3S)-N'-[(4-carbamimidoylphenyl)methyl]-2-[2-(4-hydroxyphenyl)ethylamino]-3-methyl-2-(2-phenylethyl)butanediamide?

The IUPAC name of (3S)-N'-[(4-carbamimidoylphenyl)methyl]-2-[2-(4-hydroxyphenyl)ethylamino]-3-methyl-2-(2-phenylethyl)butanediamide (CID 153287005) is (3S)-N'-[(4-carbamimidoylphenyl)methyl]-2-[2-(4-hydroxyphenyl)ethylamino]-3-methyl-2-(2-phenylethyl)butanediamide.

What is the SMILES notation for (3S)-N'-[(4-carbamimidoylphenyl)methyl]-2-[2-(4-hydroxyphenyl)ethylamino]-3-methyl-2-(2-phenylethyl)butanediamide?

The canonical SMILES for (3S)-N'-[(4-carbamimidoylphenyl)methyl]-2-[2-(4-hydroxyphenyl)ethylamino]-3-methyl-2-(2-phenylethyl)butanediamide is [H]/N=C(\N)c1ccc(CNC(=O)[C@@H](C)C(CCc2ccccc2)(NCCc2ccc(O)cc2)C(N)=O)cc1.

What is the InChIKey of (3S)-N'-[(4-carbamimidoylphenyl)methyl]-2-[2-(4-hydroxyphenyl)ethylamino]-3-methyl-2-(2-phenylethyl)butanediamide?

The InChIKey is JHGQRVKYIHPYBR-CUXXENAFSA-N. The full InChI is InChI=1S/C29H35N5O3/c1-20(27(36)33-19-23-7-11-24(12-8-23)26(30)31)29(28(32)37,17-15-21-5-3-2-4-6-21)34-18-16-22-9-13-25(35)14-10-22/h2-14,20,34-35H,15-19H2,1H3,(H3,30,31)(H2,32,37)(H,33,36)/t20-,29?/m1/s1.

What are the key properties of (3S)-N'-[(4-carbamimidoylphenyl)methyl]-2-[2-(4-hydroxyphenyl)ethylamino]-3-methyl-2-(2-phenylethyl)butanediamide?

(3S)-N'-[(4-carbamimidoylphenyl)methyl]-2-[2-(4-hydroxyphenyl)ethylamino]-3-methyl-2-(2-phenylethyl)butanediamide has a molecular weight of 501.63 g/mol, XLogP of 2.62, 13 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N'-[(4-carbamimidoylphenyl)methyl]-2-[2-(4-hydroxyphenyl)ethylamino]-3-methyl-2-(2-phenylethyl)butanediamide is sourced from PubChem (CID 153287005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).