N-[(2S)-1-[(4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxo-3-phenylpropan-2-yl]-1H-indole-2-carboxamide

C31H28N6O3 — CID 143931521

About N-[(2S)-1-[(4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxo-3-phenylpropan-2-yl]-1H-indole-2-carboxamide

N-[(2S)-1-[(4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxo-3-phenylpropan-2-yl]-1H-indole-2-carboxamide (PubChem CID 143931521) has the molecular formula C31H28N6O3 and a molecular weight of 532.60 g/mol. Its IUPAC name is N-[(2S)-1-[(4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxo-3-phenylpropan-2-yl]-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxo-3-phenylpropan-2-yl]-1H-indole-2-carboxamide
• PubChem CID: 143931521
• Molecular Formula: C31H28N6O3
• Molecular Weight: 532.60 g/mol
• Exact Mass: 532.22
• IUPAC Name: N-[(2S)-1-[(4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxo-3-phenylpropan-2-yl]-1H-indole-2-carboxamide
• SMILES: O=C(N[C@@H](Cc1ccccc1)C(=O)N1C[C@@H]2CC1CN2C(=O)c1nc2ccccc2[nH]1)c1cc2ccccc2[nH]1
• InChI: InChI=1S/C31H28N6O3/c38-29(26-15-20-10-4-5-11-23(20)32-26)35-27(14-19-8-2-1-3-9-19)30(39)36-17-22-16-21(36)18-37(22)31(40)28-33-24-12-6-7-13-25(24)34-28/h1-13,15,21-22,27,32H,14,16-18H2,(H,33,34)(H,35,38)/t21?,22-,27-/m0/s1
• InChIKey: KKJIXVMANGAXRU-PPYNKBHJSA-N
• XLogP: 3.51
• TPSA: 114.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.60
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxo-3-phenylpropan-2-yl]-1H-indole-2-carboxamide?

The IUPAC name of N-[(2S)-1-[(4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxo-3-phenylpropan-2-yl]-1H-indole-2-carboxamide (CID 143931521) is N-[(2S)-1-[(4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxo-3-phenylpropan-2-yl]-1H-indole-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-[(4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxo-3-phenylpropan-2-yl]-1H-indole-2-carboxamide?

The canonical SMILES for N-[(2S)-1-[(4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxo-3-phenylpropan-2-yl]-1H-indole-2-carboxamide is O=C(N[C@@H](Cc1ccccc1)C(=O)N1C[C@@H]2CC1CN2C(=O)c1nc2ccccc2[nH]1)c1cc2ccccc2[nH]1.

What is the InChIKey of N-[(2S)-1-[(4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxo-3-phenylpropan-2-yl]-1H-indole-2-carboxamide?

The InChIKey is KKJIXVMANGAXRU-PPYNKBHJSA-N. The full InChI is InChI=1S/C31H28N6O3/c38-29(26-15-20-10-4-5-11-23(20)32-26)35-27(14-19-8-2-1-3-9-19)30(39)36-17-22-16-21(36)18-37(22)31(40)28-33-24-12-6-7-13-25(24)34-28/h1-13,15,21-22,27,32H,14,16-18H2,(H,33,34)(H,35,38)/t21?,22-,27-/m0/s1.

What are the key properties of N-[(2S)-1-[(4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxo-3-phenylpropan-2-yl]-1H-indole-2-carboxamide?

N-[(2S)-1-[(4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxo-3-phenylpropan-2-yl]-1H-indole-2-carboxamide has a molecular weight of 532.60 g/mol, XLogP of 3.51, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxo-3-phenylpropan-2-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 143931521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).