(1R,2S,5S)-3-(benzo[b][1,4]benzodiazepine-11-carbonyl)-8-(diphenylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid

C34H29N5O4 — CID 139526827

About (1R,2S,5S)-3-(benzo[b][1,4]benzodiazepine-11-carbonyl)-8-(diphenylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid

(1R,2S,5S)-3-(benzo[b][1,4]benzodiazepine-11-carbonyl)-8-(diphenylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid (PubChem CID 139526827) has the molecular formula C34H29N5O4 and a molecular weight of 571.64 g/mol. Its IUPAC name is (1R,2S,5S)-3-(benzo[b][1,4]benzodiazepine-11-carbonyl)-8-(diphenylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid.

Molecular Properties

• Compound Name: (1R,2S,5S)-3-(benzo[b][1,4]benzodiazepine-11-carbonyl)-8-(diphenylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
• PubChem CID: 139526827
• Molecular Formula: C34H29N5O4
• Molecular Weight: 571.64 g/mol
• Exact Mass: 571.22
• IUPAC Name: (1R,2S,5S)-3-(benzo[b][1,4]benzodiazepine-11-carbonyl)-8-(diphenylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
• SMILES: O=C(O)[C@@H]1[C@H]2CC[C@@H](CN1C(=O)N1c3ccccc3C=Nc3ccccc31)N2C(=O)N(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C34H29N5O4/c40-32(41)31-30-20-19-26(38(30)34(43)37(24-12-3-1-4-13-24)25-14-5-2-6-15-25)22-36(31)33(42)39-28-17-9-7-11-23(28)21-35-27-16-8-10-18-29(27)39/h1-18,21,26,30-31H,19-20,22H2,(H,40,41)/t26-,30+,31-/m0/s1
• InChIKey: ZVTGKEQPJBMZJX-XGNZJKERSA-N
• XLogP: 6.57
• TPSA: 96.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.64
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-3-(benzo[b][1,4]benzodiazepine-11-carbonyl)-8-(diphenylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?

The IUPAC name of (1R,2S,5S)-3-(benzo[b][1,4]benzodiazepine-11-carbonyl)-8-(diphenylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid (CID 139526827) is (1R,2S,5S)-3-(benzo[b][1,4]benzodiazepine-11-carbonyl)-8-(diphenylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid.

What is the SMILES notation for (1R,2S,5S)-3-(benzo[b][1,4]benzodiazepine-11-carbonyl)-8-(diphenylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?

The canonical SMILES for (1R,2S,5S)-3-(benzo[b][1,4]benzodiazepine-11-carbonyl)-8-(diphenylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid is O=C(O)[C@@H]1[C@H]2CC[C@@H](CN1C(=O)N1c3ccccc3C=Nc3ccccc31)N2C(=O)N(c1ccccc1)c1ccccc1.

What is the InChIKey of (1R,2S,5S)-3-(benzo[b][1,4]benzodiazepine-11-carbonyl)-8-(diphenylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?

The InChIKey is ZVTGKEQPJBMZJX-XGNZJKERSA-N. The full InChI is InChI=1S/C34H29N5O4/c40-32(41)31-30-20-19-26(38(30)34(43)37(24-12-3-1-4-13-24)25-14-5-2-6-15-25)22-36(31)33(42)39-28-17-9-7-11-23(28)21-35-27-16-8-10-18-29(27)39/h1-18,21,26,30-31H,19-20,22H2,(H,40,41)/t26-,30+,31-/m0/s1.

What are the key properties of (1R,2S,5S)-3-(benzo[b][1,4]benzodiazepine-11-carbonyl)-8-(diphenylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?

(1R,2S,5S)-3-(benzo[b][1,4]benzodiazepine-11-carbonyl)-8-(diphenylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid has a molecular weight of 571.64 g/mol, XLogP of 6.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-3-(benzo[b][1,4]benzodiazepine-11-carbonyl)-8-(diphenylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid is sourced from PubChem (CID 139526827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).