(2R)-N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]-6-(4-hydroxyphenyl)-2-(2-phenylethyl)hexanamide

C32H39N3O3 — CID 158669430

About (2R)-N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]-6-(4-hydroxyphenyl)-2-(2-phenylethyl)hexanamide

(2R)-N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]-6-(4-hydroxyphenyl)-2-(2-phenylethyl)hexanamide (PubChem CID 158669430) has the molecular formula C32H39N3O3 and a molecular weight of 513.68 g/mol. Its IUPAC name is (2R)-N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]-6-(4-hydroxyphenyl)-2-(2-phenylethyl)hexanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]-6-(4-hydroxyphenyl)-2-(2-phenylethyl)hexanamide
• PubChem CID: 158669430
• Molecular Formula: C32H39N3O3
• Molecular Weight: 513.68 g/mol
• Exact Mass: 513.30
• IUPAC Name: (2R)-N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]-6-(4-hydroxyphenyl)-2-(2-phenylethyl)hexanamide
• SMILES: [H]/N=C(\N)c1ccc(CCC(=O)[C@H](C)NC(=O)[C@H](CCCCc2ccc(O)cc2)CCc2ccccc2)cc1
• InChI: InChI=1S/C32H39N3O3/c1-23(30(37)22-16-26-11-17-27(18-12-26)31(33)34)35-32(38)28(19-13-24-7-3-2-4-8-24)10-6-5-9-25-14-20-29(36)21-15-25/h2-4,7-8,11-12,14-15,17-18,20-21,23,28,36H,5-6,9-10,13,16,19,22H2,1H3,(H3,33,34)(H,35,38)/t23-,28+/m0/s1
• InChIKey: IDTOFOOQODMCLF-NEKDWFFYSA-N
• XLogP: 5.34
• TPSA: 116.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.68
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]-6-(4-hydroxyphenyl)-2-(2-phenylethyl)hexanamide?

The IUPAC name of (2R)-N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]-6-(4-hydroxyphenyl)-2-(2-phenylethyl)hexanamide (CID 158669430) is (2R)-N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]-6-(4-hydroxyphenyl)-2-(2-phenylethyl)hexanamide.

What is the SMILES notation for (2R)-N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]-6-(4-hydroxyphenyl)-2-(2-phenylethyl)hexanamide?

The canonical SMILES for (2R)-N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]-6-(4-hydroxyphenyl)-2-(2-phenylethyl)hexanamide is [H]/N=C(\N)c1ccc(CCC(=O)[C@H](C)NC(=O)[C@H](CCCCc2ccc(O)cc2)CCc2ccccc2)cc1.

What is the InChIKey of (2R)-N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]-6-(4-hydroxyphenyl)-2-(2-phenylethyl)hexanamide?

The InChIKey is IDTOFOOQODMCLF-NEKDWFFYSA-N. The full InChI is InChI=1S/C32H39N3O3/c1-23(30(37)22-16-26-11-17-27(18-12-26)31(33)34)35-32(38)28(19-13-24-7-3-2-4-8-24)10-6-5-9-25-14-20-29(36)21-15-25/h2-4,7-8,11-12,14-15,17-18,20-21,23,28,36H,5-6,9-10,13,16,19,22H2,1H3,(H3,33,34)(H,35,38)/t23-,28+/m0/s1.

What are the key properties of (2R)-N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]-6-(4-hydroxyphenyl)-2-(2-phenylethyl)hexanamide?

(2R)-N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]-6-(4-hydroxyphenyl)-2-(2-phenylethyl)hexanamide has a molecular weight of 513.68 g/mol, XLogP of 5.34, 15 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]-6-(4-hydroxyphenyl)-2-(2-phenylethyl)hexanamide is sourced from PubChem (CID 158669430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).