(2S)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-tert-butyl-4-(6-methyl-1H-indol-2-yl)butane-1,4-dione

C30H33N5O3 — CID 58286392

About (2S)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-tert-butyl-4-(6-methyl-1H-indol-2-yl)butane-1,4-dione

(2S)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-tert-butyl-4-(6-methyl-1H-indol-2-yl)butane-1,4-dione (PubChem CID 58286392) has the molecular formula C30H33N5O3 and a molecular weight of 511.63 g/mol. Its IUPAC name is (2S)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-tert-butyl-4-(6-methyl-1H-indol-2-yl)butane-1,4-dione.

Molecular Properties

• Compound Name: (2S)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-tert-butyl-4-(6-methyl-1H-indol-2-yl)butane-1,4-dione
• PubChem CID: 58286392
• Molecular Formula: C30H33N5O3
• Molecular Weight: 511.63 g/mol
• Exact Mass: 511.26
• IUPAC Name: (2S)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-tert-butyl-4-(6-methyl-1H-indol-2-yl)butane-1,4-dione
• SMILES: Cc1ccc2cc(C(=O)C[C@H](C(=O)N3C[C@@H]4C[C@H]3CN4C(=O)c3nc4ccccc4[nH]3)C(C)(C)C)[nH]c2c1
• InChI: InChI=1S/C30H33N5O3/c1-17-9-10-18-12-25(31-24(18)11-17)26(36)14-21(30(2,3)4)28(37)34-15-20-13-19(34)16-35(20)29(38)27-32-22-7-5-6-8-23(22)33-27/h5-12,19-21,31H,13-16H2,1-4H3,(H,32,33)/t19-,20-,21+/m0/s1
• InChIKey: JKLJZYQMHBEWDQ-PCCBWWKXSA-N
• XLogP: 4.71
• TPSA: 102.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.63
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-tert-butyl-4-(6-methyl-1H-indol-2-yl)butane-1,4-dione?

The IUPAC name of (2S)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-tert-butyl-4-(6-methyl-1H-indol-2-yl)butane-1,4-dione (CID 58286392) is (2S)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-tert-butyl-4-(6-methyl-1H-indol-2-yl)butane-1,4-dione.

What is the SMILES notation for (2S)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-tert-butyl-4-(6-methyl-1H-indol-2-yl)butane-1,4-dione?

The canonical SMILES for (2S)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-tert-butyl-4-(6-methyl-1H-indol-2-yl)butane-1,4-dione is Cc1ccc2cc(C(=O)C[C@H](C(=O)N3C[C@@H]4C[C@H]3CN4C(=O)c3nc4ccccc4[nH]3)C(C)(C)C)[nH]c2c1.

What is the InChIKey of (2S)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-tert-butyl-4-(6-methyl-1H-indol-2-yl)butane-1,4-dione?

The InChIKey is JKLJZYQMHBEWDQ-PCCBWWKXSA-N. The full InChI is InChI=1S/C30H33N5O3/c1-17-9-10-18-12-25(31-24(18)11-17)26(36)14-21(30(2,3)4)28(37)34-15-20-13-19(34)16-35(20)29(38)27-32-22-7-5-6-8-23(22)33-27/h5-12,19-21,31H,13-16H2,1-4H3,(H,32,33)/t19-,20-,21+/m0/s1.

What are the key properties of (2S)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-tert-butyl-4-(6-methyl-1H-indol-2-yl)butane-1,4-dione?

(2S)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-tert-butyl-4-(6-methyl-1H-indol-2-yl)butane-1,4-dione has a molecular weight of 511.63 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-tert-butyl-4-(6-methyl-1H-indol-2-yl)butane-1,4-dione is sourced from PubChem (CID 58286392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).