2-[2-[(E)-3-amino-3-oxoprop-1-enyl]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(pentylamino)propyl]-N-oxaloanilino]benzoic acid

C31H38N4O9 — CID 56663682

About 2-[2-[(E)-3-amino-3-oxoprop-1-enyl]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(pentylamino)propyl]-N-oxaloanilino]benzoic acid

2-[2-[(E)-3-amino-3-oxoprop-1-enyl]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(pentylamino)propyl]-N-oxaloanilino]benzoic acid (PubChem CID 56663682) has the molecular formula C31H38N4O9 and a molecular weight of 610.66 g/mol. Its IUPAC name is 2-[2-[(E)-3-amino-3-oxoprop-1-enyl]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(pentylamino)propyl]-N-oxaloanilino]benzoic acid.

Molecular Properties

• Compound Name: 2-[2-[(E)-3-amino-3-oxoprop-1-enyl]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(pentylamino)propyl]-N-oxaloanilino]benzoic acid
• PubChem CID: 56663682
• Molecular Formula: C31H38N4O9
• Molecular Weight: 610.66 g/mol
• Exact Mass: 610.26
• IUPAC Name: 2-[2-[(E)-3-amino-3-oxoprop-1-enyl]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(pentylamino)propyl]-N-oxaloanilino]benzoic acid
• SMILES: CCCCCNC(=O)C(Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)c(/C=C/C(N)=O)c1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C31H38N4O9/c1-5-6-9-16-33-26(37)22(34-30(43)44-31(2,3)4)18-19-12-14-23(20(17-19)13-15-25(32)36)35(27(38)29(41)42)24-11-8-7-10-21(24)28(39)40/h7-8,10-15,17,22H,5-6,9,16,18H2,1-4H3,(H2,32,36)(H,33,37)(H,34,43)(H,39,40)(H,41,42)/b15-13+
• InChIKey: KBSPPLPYKGTQNC-FYWRMAATSA-N
• XLogP: 3.37
• TPSA: 205.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.66
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-3-amino-3-oxoprop-1-enyl]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(pentylamino)propyl]-N-oxaloanilino]benzoic acid?

The IUPAC name of 2-[2-[(E)-3-amino-3-oxoprop-1-enyl]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(pentylamino)propyl]-N-oxaloanilino]benzoic acid (CID 56663682) is 2-[2-[(E)-3-amino-3-oxoprop-1-enyl]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(pentylamino)propyl]-N-oxaloanilino]benzoic acid.

What is the SMILES notation for 2-[2-[(E)-3-amino-3-oxoprop-1-enyl]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(pentylamino)propyl]-N-oxaloanilino]benzoic acid?

The canonical SMILES for 2-[2-[(E)-3-amino-3-oxoprop-1-enyl]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(pentylamino)propyl]-N-oxaloanilino]benzoic acid is CCCCCNC(=O)C(Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)c(/C=C/C(N)=O)c1)NC(=O)OC(C)(C)C.

What is the InChIKey of 2-[2-[(E)-3-amino-3-oxoprop-1-enyl]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(pentylamino)propyl]-N-oxaloanilino]benzoic acid?

The InChIKey is KBSPPLPYKGTQNC-FYWRMAATSA-N. The full InChI is InChI=1S/C31H38N4O9/c1-5-6-9-16-33-26(37)22(34-30(43)44-31(2,3)4)18-19-12-14-23(20(17-19)13-15-25(32)36)35(27(38)29(41)42)24-11-8-7-10-21(24)28(39)40/h7-8,10-15,17,22H,5-6,9,16,18H2,1-4H3,(H2,32,36)(H,33,37)(H,34,43)(H,39,40)(H,41,42)/b15-13+.

What are the key properties of 2-[2-[(E)-3-amino-3-oxoprop-1-enyl]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(pentylamino)propyl]-N-oxaloanilino]benzoic acid?

2-[2-[(E)-3-amino-3-oxoprop-1-enyl]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(pentylamino)propyl]-N-oxaloanilino]benzoic acid has a molecular weight of 610.66 g/mol, XLogP of 3.37, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(E)-3-amino-3-oxoprop-1-enyl]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(pentylamino)propyl]-N-oxaloanilino]benzoic acid is sourced from PubChem (CID 56663682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).