4-[(6S,9S)-6-(3-methoxyphenyl)-9-(4-methylphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid

C31H30N2O5 — CID 1385310

About 4-[(6S,9S)-6-(3-methoxyphenyl)-9-(4-methylphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid

4-[(6S,9S)-6-(3-methoxyphenyl)-9-(4-methylphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid (PubChem CID 1385310) has the molecular formula C31H30N2O5 and a molecular weight of 510.59 g/mol. Its IUPAC name is 4-[(6S,9S)-6-(3-methoxyphenyl)-9-(4-methylphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[(6S,9S)-6-(3-methoxyphenyl)-9-(4-methylphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
• PubChem CID: 1385310
• Molecular Formula: C31H30N2O5
• Molecular Weight: 510.59 g/mol
• Exact Mass: 510.22
• IUPAC Name: 4-[(6S,9S)-6-(3-methoxyphenyl)-9-(4-methylphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
• SMILES: COc1cccc([C@H]2C3=C(C[C@H](c4ccc(C)cc4)CC3=O)Nc3ccccc3N2C(=O)CCC(=O)O)c1
• InChI: InChI=1S/C31H30N2O5/c1-19-10-12-20(13-11-19)22-17-25-30(27(34)18-22)31(21-6-5-7-23(16-21)38-2)33(28(35)14-15-29(36)37)26-9-4-3-8-24(26)32-25/h3-13,16,22,31-32H,14-15,17-18H2,1-2H3,(H,36,37)/t22-,31-/m0/s1
• InChIKey: QOIIOCMGPOGDHM-UGDMGKLASA-N
• XLogP: 5.77
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.59
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[(6S,9S)-6-(3-methoxyphenyl)-9-(4-methylphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid?

The IUPAC name of 4-[(6S,9S)-6-(3-methoxyphenyl)-9-(4-methylphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid (CID 1385310) is 4-[(6S,9S)-6-(3-methoxyphenyl)-9-(4-methylphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid.

What is the SMILES notation for 4-[(6S,9S)-6-(3-methoxyphenyl)-9-(4-methylphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid?

The canonical SMILES for 4-[(6S,9S)-6-(3-methoxyphenyl)-9-(4-methylphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid is COc1cccc([C@H]2C3=C(C[C@H](c4ccc(C)cc4)CC3=O)Nc3ccccc3N2C(=O)CCC(=O)O)c1.

What is the InChIKey of 4-[(6S,9S)-6-(3-methoxyphenyl)-9-(4-methylphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid?

The InChIKey is QOIIOCMGPOGDHM-UGDMGKLASA-N. The full InChI is InChI=1S/C31H30N2O5/c1-19-10-12-20(13-11-19)22-17-25-30(27(34)18-22)31(21-6-5-7-23(16-21)38-2)33(28(35)14-15-29(36)37)26-9-4-3-8-24(26)32-25/h3-13,16,22,31-32H,14-15,17-18H2,1-2H3,(H,36,37)/t22-,31-/m0/s1.

What are the key properties of 4-[(6S,9S)-6-(3-methoxyphenyl)-9-(4-methylphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid?

4-[(6S,9S)-6-(3-methoxyphenyl)-9-(4-methylphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid has a molecular weight of 510.59 g/mol, XLogP of 5.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6S,9S)-6-(3-methoxyphenyl)-9-(4-methylphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid is sourced from PubChem (CID 1385310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).