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

C26H47N5O3 — CID 155622364

IUPACN-[(2S)-1-[[(1S)-1-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide
SMILESCC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)CCC(C)C)C(=O)N[C@@H](C)C1NC2CCCCC2N1
InChIInChI=1S/C26H47N5O3/c1-5-19-10-8-9-15-31(19)24(33)16-22(28-23(32)14-13-17(2)3)26(34)27-18(4)25-29-20-11-6-7-12-21(20)30-25/h17-22,25,29-30H,5-16H2,1-4H3,(H,27,34)(H,28,32)/t18-,19-,20?,21?,22-,25?/m0/s1
InChIKeyGJYHUXNPHGXHHB-SJDNYQSQSA-N
MW477.69 g/mol
LogP2.42
Rot. Bonds10

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

N-[(2S)-1-[[(1S)-1-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide (PubChem CID 155622364) has the molecular formula C26H47N5O3 and a molecular weight of 477.69 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-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(1S)-1-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide
PubChem CID155622364
Molecular FormulaC26H47N5O3
Molecular Weight477.69 g/mol
Exact Mass477.37
IUPAC NameN-[(2S)-1-[[(1S)-1-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide
SMILESCC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)CCC(C)C)C(=O)N[C@@H](C)C1NC2CCCCC2N1
InChIInChI=1S/C26H47N5O3/c1-5-19-10-8-9-15-31(19)24(33)16-22(28-23(32)14-13-17(2)3)26(34)27-18(4)25-29-20-11-6-7-12-21(20)30-25/h17-22,25,29-30H,5-16H2,1-4H3,(H,27,34)(H,28,32)/t18-,19-,20?,21?,22-,25?/m0/s1
InChIKeyGJYHUXNPHGXHHB-SJDNYQSQSA-N
XLogP2.42
TPSA102.57 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.69
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze N-[(2S)-1-[[(1S)-1-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide with MolForge

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Related Compounds

N-[(2S)-1-[[(1S)-1-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide
CID 155622287
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
N-[(2S)-1-[[(1S)-1-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide
CID 155622246
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
N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide
CID 138545179
1-(2-ethylpiperidin-1-yl)-4-methylpentan-1-one
CID 150449781
N-[(2S)-1-[[(1S)-1-(4H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide
CID 163737333
(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
N-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-fluoro-2,3-dihydro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]-5-methyl-1,2-oxazolidine-3-carboxamide
CID 166980421
6-(2-ethylpiperidin-1-yl)-6-oxohexanoic acid
CID 43447225
1-[(2R)-2-ethylpiperidin-1-yl]propan-1-one
CID 40538705
4-(2-ethylazepan-1-yl)-4-oxobutanoic acid
CID 115910484

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-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide?
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-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide (CID 155622364) is N-[(2S)-1-[[(1S)-1-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide.
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-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide?
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-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide is CC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)CCC(C)C)C(=O)N[C@@H](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-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide?
The InChIKey is GJYHUXNPHGXHHB-SJDNYQSQSA-N. The full InChI is InChI=1S/C26H47N5O3/c1-5-19-10-8-9-15-31(19)24(33)16-22(28-23(32)14-13-17(2)3)26(34)27-18(4)25-29-20-11-6-7-12-21(20)30-25/h17-22,25,29-30H,5-16H2,1-4H3,(H,27,34)(H,28,32)/t18-,19-,20?,21?,22-,25?/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-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide?
N-[(2S)-1-[[(1S)-1-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide has a molecular weight of 477.69 g/mol, XLogP of 2.42, 10 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-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide is sourced from PubChem (CID 155622364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).