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

C58H56N12O6 — CID 134247303

About N-[(2S)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide;N-[(2S)-1-[(1S,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-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide;N-[(2S)-1-[(1S,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 134247303) has the molecular formula C58H56N12O6 and a molecular weight of 1017.16 g/mol. Its IUPAC name is N-[(2S)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide;N-[(2S)-1-[(1S,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-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide;N-[(2S)-1-[(1S,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: 134247303
• Molecular Formula: C58H56N12O6
• Molecular Weight: 1017.16 g/mol
• Exact Mass: 1016.44
• IUPAC Name: N-[(2S)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide;N-[(2S)-1-[(1S,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: CC(C)[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)c1nc2ccccc2[nH]1.O=C(N[C@@H](Cc1ccccc1)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)c1nc2ccccc2[nH]1)c1cc2ccccc2[nH]1
• InChI: InChI=1S/C31H28N6O3.C27H28N6O3/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;1-15(2)23(31-25(34)22-11-16-7-3-4-8-19(16)28-22)26(35)32-13-18-12-17(32)14-33(18)27(36)24-29-20-9-5-6-10-21(20)30-24/h1-13,15,21-22,27,32H,14,16-18H2,(H,33,34)(H,35,38);3-11,15,17-18,23,28H,12-14H2,1-2H3,(H,29,30)(H,31,34)/t21-,22-,27-;17-,18-,23-/m00/s1
• InChIKey: QMVHZDFBMNHLTR-BRDWLISXSA-N
• XLogP: 6.43
• TPSA: 228.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1017.16
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide;N-[(2S)-1-[(1S,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-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide;N-[(2S)-1-[(1S,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 134247303) is N-[(2S)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide;N-[(2S)-1-[(1S,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-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide;N-[(2S)-1-[(1S,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-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide;N-[(2S)-1-[(1S,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 CC(C)[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)c1nc2ccccc2[nH]1.O=C(N[C@@H](Cc1ccccc1)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)c1nc2ccccc2[nH]1)c1cc2ccccc2[nH]1.

What is the InChIKey of N-[(2S)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide;N-[(2S)-1-[(1S,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 QMVHZDFBMNHLTR-BRDWLISXSA-N. The full InChI is InChI=1S/C31H28N6O3.C27H28N6O3/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;1-15(2)23(31-25(34)22-11-16-7-3-4-8-19(16)28-22)26(35)32-13-18-12-17(32)14-33(18)27(36)24-29-20-9-5-6-10-21(20)30-24/h1-13,15,21-22,27,32H,14,16-18H2,(H,33,34)(H,35,38);3-11,15,17-18,23,28H,12-14H2,1-2H3,(H,29,30)(H,31,34)/t21-,22-,27-;17-,18-,23-/m00/s1.

What are the key properties of N-[(2S)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide;N-[(2S)-1-[(1S,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-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide;N-[(2S)-1-[(1S,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 1017.16 g/mol, XLogP of 6.43, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide;N-[(2S)-1-[(1S,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 134247303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).