(2R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-2-[2-(4-hydroxyphenyl)ethylamino]-4-phenylbutanamide

C29H35N5O3 — CID 151420769

About (2R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-2-[2-(4-hydroxyphenyl)ethylamino]-4-phenylbutanamide

(2R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-2-[2-(4-hydroxyphenyl)ethylamino]-4-phenylbutanamide (PubChem CID 151420769) has the molecular formula C29H35N5O3 and a molecular weight of 501.63 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-2-[2-(4-hydroxyphenyl)ethylamino]-4-phenylbutanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-2-[2-(4-hydroxyphenyl)ethylamino]-4-phenylbutanamide
• PubChem CID: 151420769
• Molecular Formula: C29H35N5O3
• Molecular Weight: 501.63 g/mol
• Exact Mass: 501.27
• IUPAC Name: (2R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-2-[2-(4-hydroxyphenyl)ethylamino]-4-phenylbutanamide
• SMILES: [H]/N=C(\N)c1ccc(CNC(=O)[C@H](C)NC(=O)[C@@H](CCc2ccccc2)NCCc2ccc(O)cc2)cc1
• InChI: InChI=1S/C29H35N5O3/c1-20(28(36)33-19-23-7-12-24(13-8-23)27(30)31)34-29(37)26(16-11-21-5-3-2-4-6-21)32-18-17-22-9-14-25(35)15-10-22/h2-10,12-15,20,26,32,35H,11,16-19H2,1H3,(H3,30,31)(H,33,36)(H,34,37)/t20-,26+/m0/s1
• InChIKey: PAMLBMFUPKTPFU-RXFWQSSRSA-N
• XLogP: 2.63
• TPSA: 140.33 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	2.63
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 (2R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-2-[2-(4-hydroxyphenyl)ethylamino]-4-phenylbutanamide?

The IUPAC name of (2R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-2-[2-(4-hydroxyphenyl)ethylamino]-4-phenylbutanamide (CID 151420769) is (2R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-2-[2-(4-hydroxyphenyl)ethylamino]-4-phenylbutanamide.

What is the SMILES notation for (2R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-2-[2-(4-hydroxyphenyl)ethylamino]-4-phenylbutanamide?

The canonical SMILES for (2R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-2-[2-(4-hydroxyphenyl)ethylamino]-4-phenylbutanamide is [H]/N=C(\N)c1ccc(CNC(=O)[C@H](C)NC(=O)[C@@H](CCc2ccccc2)NCCc2ccc(O)cc2)cc1.

What is the InChIKey of (2R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-2-[2-(4-hydroxyphenyl)ethylamino]-4-phenylbutanamide?

The InChIKey is PAMLBMFUPKTPFU-RXFWQSSRSA-N. The full InChI is InChI=1S/C29H35N5O3/c1-20(28(36)33-19-23-7-12-24(13-8-23)27(30)31)34-29(37)26(16-11-21-5-3-2-4-6-21)32-18-17-22-9-14-25(35)15-10-22/h2-10,12-15,20,26,32,35H,11,16-19H2,1H3,(H3,30,31)(H,33,36)(H,34,37)/t20-,26+/m0/s1.

What are the key properties of (2R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-2-[2-(4-hydroxyphenyl)ethylamino]-4-phenylbutanamide?

(2R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-2-[2-(4-hydroxyphenyl)ethylamino]-4-phenylbutanamide has a molecular weight of 501.63 g/mol, XLogP of 2.63, 13 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-2-[2-(4-hydroxyphenyl)ethylamino]-4-phenylbutanamide is sourced from PubChem (CID 151420769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).