(2S)-N-[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazol-2-yl)ethyl]-4-[(2R)-2-cyclohexylpyrrolidin-1-yl]-2-[1-(5-methyl-1,2-oxazolidin-3-yl)ethenylamino]-4-oxobutanamide

C29H50N6O3 — CID 155622283

About (2S)-N-[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazol-2-yl)ethyl]-4-[(2R)-2-cyclohexylpyrrolidin-1-yl]-2-[1-(5-methyl-1,2-oxazolidin-3-yl)ethenylamino]-4-oxobutanamide

(2S)-N-[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazol-2-yl)ethyl]-4-[(2R)-2-cyclohexylpyrrolidin-1-yl]-2-[1-(5-methyl-1,2-oxazolidin-3-yl)ethenylamino]-4-oxobutanamide (PubChem CID 155622283) has the molecular formula C29H50N6O3 and a molecular weight of 530.76 g/mol. Its IUPAC name is (2S)-N-[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazol-2-yl)ethyl]-4-[(2R)-2-cyclohexylpyrrolidin-1-yl]-2-[1-(5-methyl-1,2-oxazolidin-3-yl)ethenylamino]-4-oxobutanamide.

Molecular Properties

• Compound Name: (2S)-N-[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazol-2-yl)ethyl]-4-[(2R)-2-cyclohexylpyrrolidin-1-yl]-2-[1-(5-methyl-1,2-oxazolidin-3-yl)ethenylamino]-4-oxobutanamide
• PubChem CID: 155622283
• Molecular Formula: C29H50N6O3
• Molecular Weight: 530.76 g/mol
• Exact Mass: 530.39
• IUPAC Name: (2S)-N-[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazol-2-yl)ethyl]-4-[(2R)-2-cyclohexylpyrrolidin-1-yl]-2-[1-(5-methyl-1,2-oxazolidin-3-yl)ethenylamino]-4-oxobutanamide
• SMILES: C=C(N[C@@H](CC(=O)N1CCC[C@@H]1C1CCCCC1)C(=O)NC(C)C1NC2CCCCC2N1)C1CC(C)ON1
• InChI: InChI=1S/C29H50N6O3/c1-18-16-24(34-38-18)19(2)30-25(17-27(36)35-15-9-14-26(35)21-10-5-4-6-11-21)29(37)31-20(3)28-32-22-12-7-8-13-23(22)33-28/h18,20-26,28,30,32-34H,2,4-17H2,1,3H3,(H,31,37)/t18?,20?,22?,23?,24?,25-,26+,28?/m0/s1
• InChIKey: PFKFGOHHKQTDER-RCWKDVNESA-N
• XLogP: 2.44
• TPSA: 106.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.76
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazol-2-yl)ethyl]-4-[(2R)-2-cyclohexylpyrrolidin-1-yl]-2-[1-(5-methyl-1,2-oxazolidin-3-yl)ethenylamino]-4-oxobutanamide (CID 155622283) is (2S)-N-[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazol-2-yl)ethyl]-4-[(2R)-2-cyclohexylpyrrolidin-1-yl]-2-[1-(5-methyl-1,2-oxazolidin-3-yl)ethenylamino]-4-oxobutanamide.

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

The canonical SMILES for (2S)-N-[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazol-2-yl)ethyl]-4-[(2R)-2-cyclohexylpyrrolidin-1-yl]-2-[1-(5-methyl-1,2-oxazolidin-3-yl)ethenylamino]-4-oxobutanamide is C=C(N[C@@H](CC(=O)N1CCC[C@@H]1C1CCCCC1)C(=O)NC(C)C1NC2CCCCC2N1)C1CC(C)ON1.

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

The InChIKey is PFKFGOHHKQTDER-RCWKDVNESA-N. The full InChI is InChI=1S/C29H50N6O3/c1-18-16-24(34-38-18)19(2)30-25(17-27(36)35-15-9-14-26(35)21-10-5-4-6-11-21)29(37)31-20(3)28-32-22-12-7-8-13-23(22)33-28/h18,20-26,28,30,32-34H,2,4-17H2,1,3H3,(H,31,37)/t18?,20?,22?,23?,24?,25-,26+,28?/m0/s1.

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

(2S)-N-[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazol-2-yl)ethyl]-4-[(2R)-2-cyclohexylpyrrolidin-1-yl]-2-[1-(5-methyl-1,2-oxazolidin-3-yl)ethenylamino]-4-oxobutanamide has a molecular weight of 530.76 g/mol, XLogP of 2.44, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazol-2-yl)ethyl]-4-[(2R)-2-cyclohexylpyrrolidin-1-yl]-2-[1-(5-methyl-1,2-oxazolidin-3-yl)ethenylamino]-4-oxobutanamide is sourced from PubChem (CID 155622283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).