(2R)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-benzyl-4-(1H-indol-2-yl)butane-1,4-dione

C32H29N5O3 — CID 58286464

About (2R)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-benzyl-4-(1H-indol-2-yl)butane-1,4-dione

(2R)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-benzyl-4-(1H-indol-2-yl)butane-1,4-dione (PubChem CID 58286464) has the molecular formula C32H29N5O3 and a molecular weight of 531.62 g/mol. Its IUPAC name is (2R)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-benzyl-4-(1H-indol-2-yl)butane-1,4-dione.

Molecular Properties

• Compound Name: (2R)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-benzyl-4-(1H-indol-2-yl)butane-1,4-dione
• PubChem CID: 58286464
• Molecular Formula: C32H29N5O3
• Molecular Weight: 531.62 g/mol
• Exact Mass: 531.23
• IUPAC Name: (2R)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-benzyl-4-(1H-indol-2-yl)butane-1,4-dione
• SMILES: O=C(C[C@@H](Cc1ccccc1)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)c1nc2ccccc2[nH]1)c1cc2ccccc2[nH]1
• InChI: InChI=1S/C32H29N5O3/c38-29(28-15-21-10-4-5-11-25(21)33-28)16-22(14-20-8-2-1-3-9-20)31(39)36-18-24-17-23(36)19-37(24)32(40)30-34-26-12-6-7-13-27(26)35-30/h1-13,15,22-24,33H,14,16-19H2,(H,34,35)/t22-,23+,24+/m1/s1
• InChIKey: XRJBOPXAEYCIBQ-SGNDLWITSA-N
• XLogP: 4.60
• TPSA: 102.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.62
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-benzyl-4-(1H-indol-2-yl)butane-1,4-dione?

The IUPAC name of (2R)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-benzyl-4-(1H-indol-2-yl)butane-1,4-dione (CID 58286464) is (2R)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-benzyl-4-(1H-indol-2-yl)butane-1,4-dione.

What is the SMILES notation for (2R)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-benzyl-4-(1H-indol-2-yl)butane-1,4-dione?

The canonical SMILES for (2R)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-benzyl-4-(1H-indol-2-yl)butane-1,4-dione is O=C(C[C@@H](Cc1ccccc1)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)c1nc2ccccc2[nH]1)c1cc2ccccc2[nH]1.

What is the InChIKey of (2R)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-benzyl-4-(1H-indol-2-yl)butane-1,4-dione?

The InChIKey is XRJBOPXAEYCIBQ-SGNDLWITSA-N. The full InChI is InChI=1S/C32H29N5O3/c38-29(28-15-21-10-4-5-11-25(21)33-28)16-22(14-20-8-2-1-3-9-20)31(39)36-18-24-17-23(36)19-37(24)32(40)30-34-26-12-6-7-13-27(26)35-30/h1-13,15,22-24,33H,14,16-19H2,(H,34,35)/t22-,23+,24+/m1/s1.

What are the key properties of (2R)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-benzyl-4-(1H-indol-2-yl)butane-1,4-dione?

(2R)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-benzyl-4-(1H-indol-2-yl)butane-1,4-dione has a molecular weight of 531.62 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-benzyl-4-(1H-indol-2-yl)butane-1,4-dione is sourced from PubChem (CID 58286464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).