N-[(2S)-1-[[(1S)-1-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2R)-2-cyclohexylpyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide

C30H53N5O3 — CID 155622260

About N-[(2S)-1-[[(1S)-1-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2R)-2-cyclohexylpyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide

N-[(2S)-1-[[(1S)-1-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2R)-2-cyclohexylpyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide (PubChem CID 155622260) has the molecular formula C30H53N5O3 and a molecular weight of 531.79 g/mol. Its IUPAC name is N-[(2S)-1-[[(1S)-1-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2R)-2-cyclohexylpyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(1S)-1-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2R)-2-cyclohexylpyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide
• PubChem CID: 155622260
• Molecular Formula: C30H53N5O3
• Molecular Weight: 531.79 g/mol
• Exact Mass: 531.41
• IUPAC Name: N-[(2S)-1-[[(1S)-1-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2R)-2-cyclohexylpyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide
• SMILES: C[C@H](NC(=O)[C@H](CC(=O)N1CCC[C@@H]1C1CCCCC1)NC(=O)CCC(C)(C)C)C1NC2CCCCC2N1
• InChI: InChI=1S/C30H53N5O3/c1-20(28-33-22-13-8-9-14-23(22)34-28)31-29(38)24(32-26(36)16-17-30(2,3)4)19-27(37)35-18-10-15-25(35)21-11-6-5-7-12-21/h20-25,28,33-34H,5-19H2,1-4H3,(H,31,38)(H,32,36)/t20-,22?,23?,24-,25+,28?/m0/s1
• InChIKey: VLIBRKHFCNRALK-BYPCNJGLSA-N
• XLogP: 3.59
• TPSA: 102.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.79
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(1S)-1-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2R)-2-cyclohexylpyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide?

The IUPAC name of N-[(2S)-1-[[(1S)-1-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2R)-2-cyclohexylpyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide (CID 155622260) is N-[(2S)-1-[[(1S)-1-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2R)-2-cyclohexylpyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide.

What is the SMILES notation for N-[(2S)-1-[[(1S)-1-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2R)-2-cyclohexylpyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide?

The canonical SMILES for N-[(2S)-1-[[(1S)-1-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2R)-2-cyclohexylpyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide is C[C@H](NC(=O)[C@H](CC(=O)N1CCC[C@@H]1C1CCCCC1)NC(=O)CCC(C)(C)C)C1NC2CCCCC2N1.

What is the InChIKey of N-[(2S)-1-[[(1S)-1-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2R)-2-cyclohexylpyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide?

The InChIKey is VLIBRKHFCNRALK-BYPCNJGLSA-N. The full InChI is InChI=1S/C30H53N5O3/c1-20(28-33-22-13-8-9-14-23(22)34-28)31-29(38)24(32-26(36)16-17-30(2,3)4)19-27(37)35-18-10-15-25(35)21-11-6-5-7-12-21/h20-25,28,33-34H,5-19H2,1-4H3,(H,31,38)(H,32,36)/t20-,22?,23?,24-,25+,28?/m0/s1.

What are the key properties of N-[(2S)-1-[[(1S)-1-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2R)-2-cyclohexylpyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide?

N-[(2S)-1-[[(1S)-1-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2R)-2-cyclohexylpyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide has a molecular weight of 531.79 g/mol, XLogP of 3.59, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(1S)-1-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2R)-2-cyclohexylpyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide is sourced from PubChem (CID 155622260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).