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

C27H49N5O3 — CID 155622287

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]-4,4-dimethylpentanamide
SMILESCC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)CCC(C)(C)C)C(=O)N[C@@H](C)C1NC2CCCCC2N1
InChIInChI=1S/C27H49N5O3/c1-6-19-11-9-10-16-32(19)24(34)17-22(29-23(33)14-15-27(3,4)5)26(35)28-18(2)25-30-20-12-7-8-13-21(20)31-25/h18-22,25,30-31H,6-17H2,1-5H3,(H,28,35)(H,29,33)/t18-,19-,20?,21?,22-,25?/m0/s1
InChIKeyLMLJTHBPRSRHBD-SJDNYQSQSA-N
MW491.72 g/mol
LogP2.81
Rot. Bonds9

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]-4,4-dimethylpentanamide

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 (PubChem CID 155622287) has the molecular formula C27H49N5O3 and a molecular weight of 491.72 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]-4,4-dimethylpentanamide.

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]-4,4-dimethylpentanamide
PubChem CID155622287
Molecular FormulaC27H49N5O3
Molecular Weight491.72 g/mol
Exact Mass491.38
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]-4,4-dimethylpentanamide
SMILESCC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)CCC(C)(C)C)C(=O)N[C@@H](C)C1NC2CCCCC2N1
InChIInChI=1S/C27H49N5O3/c1-6-19-11-9-10-16-32(19)24(34)17-22(29-23(33)14-15-27(3,4)5)26(35)28-18(2)25-30-20-12-7-8-13-21(20)31-25/h18-22,25,30-31H,6-17H2,1-5H3,(H,28,35)(H,29,33)/t18-,19-,20?,21?,22-,25?/m0/s1
InChIKeyLMLJTHBPRSRHBD-SJDNYQSQSA-N
XLogP2.81
TPSA102.57 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.72
LogP ≤ 52.81
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]-4,4-dimethylpentanamide 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-methylpentanamide
CID 155622364
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-(4H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide
CID 163737333
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-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide
CID 138545179
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
N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2R)-2-methylpyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide
CID 155622244
N-[(2S)-1-(1H-benzimidazol-2-ylmethylamino)-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide
CID 146001239
(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
2-[(2-cyclopropylacetyl)amino]-4-[(2S)-2-ethylpiperidin-1-yl]-N-[1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide
CID 155164556
6-(2-ethylpiperidin-1-yl)-6-oxohexanoic acid
CID 43447225

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]-4,4-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-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide (CID 155622287) 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]-4,4-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-[(2S)-2-ethylpiperidin-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-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide is CC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)CCC(C)(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]-4,4-dimethylpentanamide?
The InChIKey is LMLJTHBPRSRHBD-SJDNYQSQSA-N. The full InChI is InChI=1S/C27H49N5O3/c1-6-19-11-9-10-16-32(19)24(34)17-22(29-23(33)14-15-27(3,4)5)26(35)28-18(2)25-30-20-12-7-8-13-21(20)31-25/h18-22,25,30-31H,6-17H2,1-5H3,(H,28,35)(H,29,33)/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]-4,4-dimethylpentanamide?
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 has a molecular weight of 491.72 g/mol, XLogP of 2.81, 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-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide is sourced from PubChem (CID 155622287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).