6-[3-[3-[(3-chloro-4-phenylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]propyl]-5-oxobenzo[c][2,6]naphthyridine-8-carboxylic acid

C37H37ClN4O6 — CID 171066356

About 6-[3-[3-[(3-chloro-4-phenylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]propyl]-5-oxobenzo[c][2,6]naphthyridine-8-carboxylic acid

6-[3-[3-[(3-chloro-4-phenylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]propyl]-5-oxobenzo[c][2,6]naphthyridine-8-carboxylic acid (PubChem CID 171066356) has the molecular formula C37H37ClN4O6 and a molecular weight of 669.18 g/mol. Its IUPAC name is 6-[3-[3-[(3-chloro-4-phenylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]propyl]-5-oxobenzo[c][2,6]naphthyridine-8-carboxylic acid.

Molecular Properties

• Compound Name: 6-[3-[3-[(3-chloro-4-phenylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]propyl]-5-oxobenzo[c][2,6]naphthyridine-8-carboxylic acid
• PubChem CID: 171066356
• Molecular Formula: C37H37ClN4O6
• Molecular Weight: 669.18 g/mol
• Exact Mass: 668.24
• IUPAC Name: 6-[3-[3-[(3-chloro-4-phenylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]propyl]-5-oxobenzo[c][2,6]naphthyridine-8-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N(CCC(=O)NCCCn1c(=O)c2ccncc2c2ccc(C(=O)O)cc21)Cc1ccc(-c2ccccc2)c(Cl)c1
• InChI: InChI=1S/C37H37ClN4O6/c1-37(2,3)48-36(47)41(23-24-10-12-27(31(38)20-24)25-8-5-4-6-9-25)19-15-33(43)40-16-7-18-42-32-21-26(35(45)46)11-13-28(32)30-22-39-17-14-29(30)34(42)44/h4-6,8-14,17,20-22H,7,15-16,18-19,23H2,1-3H3,(H,40,43)(H,45,46)
• InChIKey: RMBRNGOGOMEHKU-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 130.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.18
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[3-[3-[(3-chloro-4-phenylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]propyl]-5-oxobenzo[c][2,6]naphthyridine-8-carboxylic acid?

The IUPAC name of 6-[3-[3-[(3-chloro-4-phenylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]propyl]-5-oxobenzo[c][2,6]naphthyridine-8-carboxylic acid (CID 171066356) is 6-[3-[3-[(3-chloro-4-phenylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]propyl]-5-oxobenzo[c][2,6]naphthyridine-8-carboxylic acid.

What is the SMILES notation for 6-[3-[3-[(3-chloro-4-phenylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]propyl]-5-oxobenzo[c][2,6]naphthyridine-8-carboxylic acid?

The canonical SMILES for 6-[3-[3-[(3-chloro-4-phenylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]propyl]-5-oxobenzo[c][2,6]naphthyridine-8-carboxylic acid is CC(C)(C)OC(=O)N(CCC(=O)NCCCn1c(=O)c2ccncc2c2ccc(C(=O)O)cc21)Cc1ccc(-c2ccccc2)c(Cl)c1.

What is the InChIKey of 6-[3-[3-[(3-chloro-4-phenylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]propyl]-5-oxobenzo[c][2,6]naphthyridine-8-carboxylic acid?

The InChIKey is RMBRNGOGOMEHKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37ClN4O6/c1-37(2,3)48-36(47)41(23-24-10-12-27(31(38)20-24)25-8-5-4-6-9-25)19-15-33(43)40-16-7-18-42-32-21-26(35(45)46)11-13-28(32)30-22-39-17-14-29(30)34(42)44/h4-6,8-14,17,20-22H,7,15-16,18-19,23H2,1-3H3,(H,40,43)(H,45,46).

What are the key properties of 6-[3-[3-[(3-chloro-4-phenylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]propyl]-5-oxobenzo[c][2,6]naphthyridine-8-carboxylic acid?

6-[3-[3-[(3-chloro-4-phenylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]propyl]-5-oxobenzo[c][2,6]naphthyridine-8-carboxylic acid has a molecular weight of 669.18 g/mol, XLogP of 6.90, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[3-[(3-chloro-4-phenylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]propyl]-5-oxobenzo[c][2,6]naphthyridine-8-carboxylic acid is sourced from PubChem (CID 171066356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).