N-[(2S)-1-[[(1R)-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-methylpentanamide

C29H51N5O3 — CID 155622294

About N-[(2S)-1-[[(1R)-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-methylpentanamide

N-[(2S)-1-[[(1R)-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-methylpentanamide (PubChem CID 155622294) has the molecular formula C29H51N5O3 and a molecular weight of 517.76 g/mol. Its IUPAC name is N-[(2S)-1-[[(1R)-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-methylpentanamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(1R)-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-methylpentanamide
• PubChem CID: 155622294
• Molecular Formula: C29H51N5O3
• Molecular Weight: 517.76 g/mol
• Exact Mass: 517.40
• IUPAC Name: N-[(2S)-1-[[(1R)-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-methylpentanamide
• SMILES: CC(C)CCC(=O)N[C@@H](CC(=O)N1CCC[C@@H]1C1CCCCC1)C(=O)N[C@H](C)C1NC2CCCCC2N1
• InChI: InChI=1S/C29H51N5O3/c1-19(2)15-16-26(35)31-24(18-27(36)34-17-9-14-25(34)21-10-5-4-6-11-21)29(37)30-20(3)28-32-22-12-7-8-13-23(22)33-28/h19-25,28,32-33H,4-18H2,1-3H3,(H,30,37)(H,31,35)/t20-,22?,23?,24+,25-,28?/m1/s1
• InChIKey: HTWIBGJUTFEYCJ-FBJCZNQUSA-N
• XLogP: 3.20
• TPSA: 102.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.76
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(1R)-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-methylpentanamide?

The IUPAC name of N-[(2S)-1-[[(1R)-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-methylpentanamide (CID 155622294) is N-[(2S)-1-[[(1R)-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-methylpentanamide.

What is the SMILES notation for N-[(2S)-1-[[(1R)-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-methylpentanamide?

The canonical SMILES for N-[(2S)-1-[[(1R)-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-methylpentanamide is CC(C)CCC(=O)N[C@@H](CC(=O)N1CCC[C@@H]1C1CCCCC1)C(=O)N[C@H](C)C1NC2CCCCC2N1.

What is the InChIKey of N-[(2S)-1-[[(1R)-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-methylpentanamide?

The InChIKey is HTWIBGJUTFEYCJ-FBJCZNQUSA-N. The full InChI is InChI=1S/C29H51N5O3/c1-19(2)15-16-26(35)31-24(18-27(36)34-17-9-14-25(34)21-10-5-4-6-11-21)29(37)30-20(3)28-32-22-12-7-8-13-23(22)33-28/h19-25,28,32-33H,4-18H2,1-3H3,(H,30,37)(H,31,35)/t20-,22?,23?,24+,25-,28?/m1/s1.

What are the key properties of N-[(2S)-1-[[(1R)-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-methylpentanamide?

N-[(2S)-1-[[(1R)-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-methylpentanamide has a molecular weight of 517.76 g/mol, XLogP of 3.20, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(1R)-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-methylpentanamide is sourced from PubChem (CID 155622294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).