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

C32H40N6O3 — CID 149023227

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

(2R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-2-[(4-morpholin-4-ylphenyl)methylamino]-4-phenylbutanamide (PubChem CID 149023227) has the molecular formula C32H40N6O3 and a molecular weight of 556.71 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-2-[(4-morpholin-4-ylphenyl)methylamino]-4-phenylbutanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-2-[(4-morpholin-4-ylphenyl)methylamino]-4-phenylbutanamide
• PubChem CID: 149023227
• Molecular Formula: C32H40N6O3
• Molecular Weight: 556.71 g/mol
• Exact Mass: 556.32
• IUPAC Name: (2R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-2-[(4-morpholin-4-ylphenyl)methylamino]-4-phenylbutanamide
• SMILES: [H]/N=C(\N)c1ccc(CNC(=O)[C@H](C)NC(=O)[C@@H](CCc2ccccc2)NCc2ccc(N3CCOCC3)cc2)cc1
• InChI: InChI=1S/C32H40N6O3/c1-23(31(39)36-22-25-7-12-27(13-8-25)30(33)34)37-32(40)29(16-11-24-5-3-2-4-6-24)35-21-26-9-14-28(15-10-26)38-17-19-41-20-18-38/h2-10,12-15,23,29,35H,11,16-22H2,1H3,(H3,33,34)(H,36,39)(H,37,40)/t23-,29+/m0/s1
• InChIKey: QDWHWLJJDFWNPU-MUAVYFROSA-N
• XLogP: 2.72
• TPSA: 132.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.71
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', '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)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-2-[(4-morpholin-4-ylphenyl)methylamino]-4-phenylbutanamide?

The IUPAC name of (2R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-2-[(4-morpholin-4-ylphenyl)methylamino]-4-phenylbutanamide (CID 149023227) is (2R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-2-[(4-morpholin-4-ylphenyl)methylamino]-4-phenylbutanamide.

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

The canonical SMILES for (2R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-2-[(4-morpholin-4-ylphenyl)methylamino]-4-phenylbutanamide is [H]/N=C(\N)c1ccc(CNC(=O)[C@H](C)NC(=O)[C@@H](CCc2ccccc2)NCc2ccc(N3CCOCC3)cc2)cc1.

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

The InChIKey is QDWHWLJJDFWNPU-MUAVYFROSA-N. The full InChI is InChI=1S/C32H40N6O3/c1-23(31(39)36-22-25-7-12-27(13-8-25)30(33)34)37-32(40)29(16-11-24-5-3-2-4-6-24)35-21-26-9-14-28(15-10-26)38-17-19-41-20-18-38/h2-10,12-15,23,29,35H,11,16-22H2,1H3,(H3,33,34)(H,36,39)(H,37,40)/t23-,29+/m0/s1.

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

(2R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-2-[(4-morpholin-4-ylphenyl)methylamino]-4-phenylbutanamide has a molecular weight of 556.71 g/mol, XLogP of 2.72, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-2-[(4-morpholin-4-ylphenyl)methylamino]-4-phenylbutanamide is sourced from PubChem (CID 149023227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).