4-[4-[1-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]-2-[(3-nitrophenyl)methylamino]-2-oxoethyl]phenyl]butanoic acid

C38H43N5O9 — CID 58965072

About 4-[4-[1-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]-2-[(3-nitrophenyl)methylamino]-2-oxoethyl]phenyl]butanoic acid

4-[4-[1-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]-2-[(3-nitrophenyl)methylamino]-2-oxoethyl]phenyl]butanoic acid (PubChem CID 58965072) has the molecular formula C38H43N5O9 and a molecular weight of 713.79 g/mol. Its IUPAC name is 4-[4-[1-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]-2-[(3-nitrophenyl)methylamino]-2-oxoethyl]phenyl]butanoic acid.

Molecular Properties

• Compound Name: 4-[4-[1-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]-2-[(3-nitrophenyl)methylamino]-2-oxoethyl]phenyl]butanoic acid
• PubChem CID: 58965072
• Molecular Formula: C38H43N5O9
• Molecular Weight: 713.79 g/mol
• Exact Mass: 713.31
• IUPAC Name: 4-[4-[1-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]-2-[(3-nitrophenyl)methylamino]-2-oxoethyl]phenyl]butanoic acid
• SMILES: CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nccc2cc(NC(C(=O)NCc3cccc([N+](=O)[O-])c3)c3ccc(CCCC(=O)O)cc3)ccc12
• InChI: InChI=1S/C38H43N5O9/c1-37(2,3)51-35(47)42(36(48)52-38(4,5)6)33-30-18-17-28(22-27(30)19-20-39-33)41-32(26-15-13-24(14-16-26)9-8-12-31(44)45)34(46)40-23-25-10-7-11-29(21-25)43(49)50/h7,10-11,13-22,32,41H,8-9,12,23H2,1-6H3,(H,40,46)(H,44,45)
• InChIKey: RCLNGUUZCHHZSJ-UHFFFAOYSA-N
• XLogP: 7.70
• TPSA: 190.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.79
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]-2-[(3-nitrophenyl)methylamino]-2-oxoethyl]phenyl]butanoic acid?

The IUPAC name of 4-[4-[1-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]-2-[(3-nitrophenyl)methylamino]-2-oxoethyl]phenyl]butanoic acid (CID 58965072) is 4-[4-[1-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]-2-[(3-nitrophenyl)methylamino]-2-oxoethyl]phenyl]butanoic acid.

What is the SMILES notation for 4-[4-[1-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]-2-[(3-nitrophenyl)methylamino]-2-oxoethyl]phenyl]butanoic acid?

The canonical SMILES for 4-[4-[1-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]-2-[(3-nitrophenyl)methylamino]-2-oxoethyl]phenyl]butanoic acid is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nccc2cc(NC(C(=O)NCc3cccc([N+](=O)[O-])c3)c3ccc(CCCC(=O)O)cc3)ccc12.

What is the InChIKey of 4-[4-[1-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]-2-[(3-nitrophenyl)methylamino]-2-oxoethyl]phenyl]butanoic acid?

The InChIKey is RCLNGUUZCHHZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43N5O9/c1-37(2,3)51-35(47)42(36(48)52-38(4,5)6)33-30-18-17-28(22-27(30)19-20-39-33)41-32(26-15-13-24(14-16-26)9-8-12-31(44)45)34(46)40-23-25-10-7-11-29(21-25)43(49)50/h7,10-11,13-22,32,41H,8-9,12,23H2,1-6H3,(H,40,46)(H,44,45).

What are the key properties of 4-[4-[1-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]-2-[(3-nitrophenyl)methylamino]-2-oxoethyl]phenyl]butanoic acid?

4-[4-[1-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]-2-[(3-nitrophenyl)methylamino]-2-oxoethyl]phenyl]butanoic acid has a molecular weight of 713.79 g/mol, XLogP of 7.70, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[1-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]-2-[(3-nitrophenyl)methylamino]-2-oxoethyl]phenyl]butanoic acid is sourced from PubChem (CID 58965072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).