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

C35H38N2O7 — CID 95370934

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

4-[(6S,9R)-6-[2-[(2S)-butan-2-yl]oxyphenyl]-9-(3,4-dimethoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid (PubChem CID 95370934) has the molecular formula C35H38N2O7 and a molecular weight of 598.70 g/mol. Its IUPAC name is 4-[(6S,9R)-6-[2-[(2S)-butan-2-yl]oxyphenyl]-9-(3,4-dimethoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[(6S,9R)-6-[2-[(2S)-butan-2-yl]oxyphenyl]-9-(3,4-dimethoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
• PubChem CID: 95370934
• Molecular Formula: C35H38N2O7
• Molecular Weight: 598.70 g/mol
• Exact Mass: 598.27
• IUPAC Name: 4-[(6S,9R)-6-[2-[(2S)-butan-2-yl]oxyphenyl]-9-(3,4-dimethoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
• SMILES: CC[C@H](C)Oc1ccccc1[C@H]1C2=C(C[C@@H](c3ccc(OC)c(OC)c3)CC2=O)Nc2ccccc2N1C(=O)CCC(=O)O
• InChI: InChI=1S/C35H38N2O7/c1-5-21(2)44-29-13-9-6-10-24(29)35-34-26(18-23(19-28(34)38)22-14-15-30(42-3)31(20-22)43-4)36-25-11-7-8-12-27(25)37(35)32(39)16-17-33(40)41/h6-15,20-21,23,35-36H,5,16-19H2,1-4H3,(H,40,41)/t21-,23+,35-/m0/s1
• InChIKey: XCWQBYPGBWDIQW-UNWAGXGRSA-N
• XLogP: 6.65
• TPSA: 114.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.70
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[(6S,9R)-6-[2-[(2S)-butan-2-yl]oxyphenyl]-9-(3,4-dimethoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid (CID 95370934) is 4-[(6S,9R)-6-[2-[(2S)-butan-2-yl]oxyphenyl]-9-(3,4-dimethoxyphenyl)-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,9R)-6-[2-[(2S)-butan-2-yl]oxyphenyl]-9-(3,4-dimethoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid?

The canonical SMILES for 4-[(6S,9R)-6-[2-[(2S)-butan-2-yl]oxyphenyl]-9-(3,4-dimethoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid is CC[C@H](C)Oc1ccccc1[C@H]1C2=C(C[C@@H](c3ccc(OC)c(OC)c3)CC2=O)Nc2ccccc2N1C(=O)CCC(=O)O.

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

The InChIKey is XCWQBYPGBWDIQW-UNWAGXGRSA-N. The full InChI is InChI=1S/C35H38N2O7/c1-5-21(2)44-29-13-9-6-10-24(29)35-34-26(18-23(19-28(34)38)22-14-15-30(42-3)31(20-22)43-4)36-25-11-7-8-12-27(25)37(35)32(39)16-17-33(40)41/h6-15,20-21,23,35-36H,5,16-19H2,1-4H3,(H,40,41)/t21-,23+,35-/m0/s1.

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

4-[(6S,9R)-6-[2-[(2S)-butan-2-yl]oxyphenyl]-9-(3,4-dimethoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid has a molecular weight of 598.70 g/mol, XLogP of 6.65, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6S,9R)-6-[2-[(2S)-butan-2-yl]oxyphenyl]-9-(3,4-dimethoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid is sourced from PubChem (CID 95370934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).