4-[(6R,9S)-9-(4-methoxyphenyl)-3-methyl-7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid

C29H28N2O5S — CID 1495841

About 4-[(6R,9S)-9-(4-methoxyphenyl)-3-methyl-7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid

4-[(6R,9S)-9-(4-methoxyphenyl)-3-methyl-7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid (PubChem CID 1495841) has the molecular formula C29H28N2O5S and a molecular weight of 516.62 g/mol. Its IUPAC name is 4-[(6R,9S)-9-(4-methoxyphenyl)-3-methyl-7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[(6R,9S)-9-(4-methoxyphenyl)-3-methyl-7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
• PubChem CID: 1495841
• Molecular Formula: C29H28N2O5S
• Molecular Weight: 516.62 g/mol
• Exact Mass: 516.17
• IUPAC Name: 4-[(6R,9S)-9-(4-methoxyphenyl)-3-methyl-7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
• SMILES: COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccc(C)cc2N(C(=O)CCC(=O)O)[C@H]3c2cccs2)cc1
• InChI: InChI=1S/C29H28N2O5S/c1-17-5-10-21-23(14-17)31(26(33)11-12-27(34)35)29(25-4-3-13-37-25)28-22(30-21)15-19(16-24(28)32)18-6-8-20(36-2)9-7-18/h3-10,13-14,19,29-30H,11-12,15-16H2,1-2H3,(H,34,35)/t19-,29-/m0/s1
• InChIKey: MLQHAYFWNWAGKS-SLQAJWMNSA-N
• XLogP: 5.83
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.62
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(6R,9S)-9-(4-methoxyphenyl)-3-methyl-7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid?

The IUPAC name of 4-[(6R,9S)-9-(4-methoxyphenyl)-3-methyl-7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid (CID 1495841) is 4-[(6R,9S)-9-(4-methoxyphenyl)-3-methyl-7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid.

What is the SMILES notation for 4-[(6R,9S)-9-(4-methoxyphenyl)-3-methyl-7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid?

The canonical SMILES for 4-[(6R,9S)-9-(4-methoxyphenyl)-3-methyl-7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid is COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccc(C)cc2N(C(=O)CCC(=O)O)[C@H]3c2cccs2)cc1.

What is the InChIKey of 4-[(6R,9S)-9-(4-methoxyphenyl)-3-methyl-7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid?

The InChIKey is MLQHAYFWNWAGKS-SLQAJWMNSA-N. The full InChI is InChI=1S/C29H28N2O5S/c1-17-5-10-21-23(14-17)31(26(33)11-12-27(34)35)29(25-4-3-13-37-25)28-22(30-21)15-19(16-24(28)32)18-6-8-20(36-2)9-7-18/h3-10,13-14,19,29-30H,11-12,15-16H2,1-2H3,(H,34,35)/t19-,29-/m0/s1.

What are the key properties of 4-[(6R,9S)-9-(4-methoxyphenyl)-3-methyl-7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid?

4-[(6R,9S)-9-(4-methoxyphenyl)-3-methyl-7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid has a molecular weight of 516.62 g/mol, XLogP of 5.83, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6R,9S)-9-(4-methoxyphenyl)-3-methyl-7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid is sourced from PubChem (CID 1495841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).