(3S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-4-oxo-4-[[(2S)-1-oxo-1-[2-[2-[2-[2-(2-oxo-2-prop-1-en-2-yloxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-3-phenylpropan-2-yl]amino]butanoic acid

C37H50N6O12 — CID 89159997

About (3S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-4-oxo-4-[[(2S)-1-oxo-1-[2-[2-[2-[2-(2-oxo-2-prop-1-en-2-yloxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-3-phenylpropan-2-yl]amino]butanoic acid

(3S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-4-oxo-4-[[(2S)-1-oxo-1-[2-[2-[2-[2-(2-oxo-2-prop-1-en-2-yloxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-3-phenylpropan-2-yl]amino]butanoic acid (PubChem CID 89159997) has the molecular formula C37H50N6O12 and a molecular weight of 770.84 g/mol. Its IUPAC name is (3S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-4-oxo-4-[[(2S)-1-oxo-1-[2-[2-[2-[2-(2-oxo-2-prop-1-en-2-yloxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-3-phenylpropan-2-yl]amino]butanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-4-oxo-4-[[(2S)-1-oxo-1-[2-[2-[2-[2-(2-oxo-2-prop-1-en-2-yloxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-3-phenylpropan-2-yl]amino]butanoic acid
• PubChem CID: 89159997
• Molecular Formula: C37H50N6O12
• Molecular Weight: 770.84 g/mol
• Exact Mass: 770.35
• IUPAC Name: (3S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-4-oxo-4-[[(2S)-1-oxo-1-[2-[2-[2-[2-(2-oxo-2-prop-1-en-2-yloxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-3-phenylpropan-2-yl]amino]butanoic acid
• SMILES: [H]/N=C(\N)c1ccc(C(=O)NCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCOCCOCCOCCOCC(=O)OC(=C)C)cc1
• InChI: InChI=1S/C37H50N6O12/c1-25(2)55-33(47)24-54-21-20-53-19-18-52-17-16-51-15-14-41-36(49)29(22-26-6-4-3-5-7-26)43-37(50)30(23-32(45)46)42-31(44)12-13-40-35(48)28-10-8-27(9-11-28)34(38)39/h3-11,29-30H,1,12-24H2,2H3,(H3,38,39)(H,40,48)(H,41,49)(H,42,44)(H,43,50)(H,45,46)/t29-,30-/m0/s1
• InChIKey: JNQPCWPAXZJDDT-KYJUHHDHSA-N
• XLogP: 0.04
• TPSA: 266.79 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 28
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	770.84
LogP ≤ 5	0.04
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 (3S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-4-oxo-4-[[(2S)-1-oxo-1-[2-[2-[2-[2-(2-oxo-2-prop-1-en-2-yloxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-3-phenylpropan-2-yl]amino]butanoic acid?

The IUPAC name of (3S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-4-oxo-4-[[(2S)-1-oxo-1-[2-[2-[2-[2-(2-oxo-2-prop-1-en-2-yloxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-3-phenylpropan-2-yl]amino]butanoic acid (CID 89159997) is (3S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-4-oxo-4-[[(2S)-1-oxo-1-[2-[2-[2-[2-(2-oxo-2-prop-1-en-2-yloxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-3-phenylpropan-2-yl]amino]butanoic acid.

What is the SMILES notation for (3S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-4-oxo-4-[[(2S)-1-oxo-1-[2-[2-[2-[2-(2-oxo-2-prop-1-en-2-yloxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-3-phenylpropan-2-yl]amino]butanoic acid?

The canonical SMILES for (3S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-4-oxo-4-[[(2S)-1-oxo-1-[2-[2-[2-[2-(2-oxo-2-prop-1-en-2-yloxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-3-phenylpropan-2-yl]amino]butanoic acid is [H]/N=C(\N)c1ccc(C(=O)NCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCOCCOCCOCCOCC(=O)OC(=C)C)cc1.

What is the InChIKey of (3S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-4-oxo-4-[[(2S)-1-oxo-1-[2-[2-[2-[2-(2-oxo-2-prop-1-en-2-yloxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-3-phenylpropan-2-yl]amino]butanoic acid?

The InChIKey is JNQPCWPAXZJDDT-KYJUHHDHSA-N. The full InChI is InChI=1S/C37H50N6O12/c1-25(2)55-33(47)24-54-21-20-53-19-18-52-17-16-51-15-14-41-36(49)29(22-26-6-4-3-5-7-26)43-37(50)30(23-32(45)46)42-31(44)12-13-40-35(48)28-10-8-27(9-11-28)34(38)39/h3-11,29-30H,1,12-24H2,2H3,(H3,38,39)(H,40,48)(H,41,49)(H,42,44)(H,43,50)(H,45,46)/t29-,30-/m0/s1.

What are the key properties of (3S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-4-oxo-4-[[(2S)-1-oxo-1-[2-[2-[2-[2-(2-oxo-2-prop-1-en-2-yloxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-3-phenylpropan-2-yl]amino]butanoic acid?

(3S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-4-oxo-4-[[(2S)-1-oxo-1-[2-[2-[2-[2-(2-oxo-2-prop-1-en-2-yloxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-3-phenylpropan-2-yl]amino]butanoic acid has a molecular weight of 770.84 g/mol, XLogP of 0.04, 28 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-4-oxo-4-[[(2S)-1-oxo-1-[2-[2-[2-[2-(2-oxo-2-prop-1-en-2-yloxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-3-phenylpropan-2-yl]amino]butanoic acid is sourced from PubChem (CID 89159997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).