2-(cyclopentylmethyl)-N-[(2S)-1-hydroxyhexan-2-yl]-1-pentan-3-ylbenzimidazole-5-carboxamide

C25H39N3O2 — CID 90087485

IUPAC2-(cyclopentylmethyl)-N-[(2S)-1-hydroxyhexan-2-yl]-1-pentan-3-ylbenzimidazole-5-carboxamide
SMILESCCCC[C@@H](CO)NC(=O)c1ccc2c(c1)nc(CC1CCCC1)n2C(CC)CC
InChIInChI=1S/C25H39N3O2/c1-4-7-12-20(17-29)26-25(30)19-13-14-23-22(16-19)27-24(15-18-10-8-9-11-18)28(23)21(5-2)6-3/h13-14,16,18,20-21,29H,4-12,15,17H2,1-3H3,(H,26,30)/t20-/m0/s1
InChIKeyWKAGJBYBUXNQPQ-FQEVSTJZSA-N
MW413.61 g/mol
LogP5.41
Rot. Bonds11

About 2-(cyclopentylmethyl)-N-[(2S)-1-hydroxyhexan-2-yl]-1-pentan-3-ylbenzimidazole-5-carboxamide

2-(cyclopentylmethyl)-N-[(2S)-1-hydroxyhexan-2-yl]-1-pentan-3-ylbenzimidazole-5-carboxamide (PubChem CID 90087485) has the molecular formula C25H39N3O2 and a molecular weight of 413.61 g/mol. Its IUPAC name is 2-(cyclopentylmethyl)-N-[(2S)-1-hydroxyhexan-2-yl]-1-pentan-3-ylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-(cyclopentylmethyl)-N-[(2S)-1-hydroxyhexan-2-yl]-1-pentan-3-ylbenzimidazole-5-carboxamide
PubChem CID90087485
Molecular FormulaC25H39N3O2
Molecular Weight413.61 g/mol
Exact Mass413.30
IUPAC Name2-(cyclopentylmethyl)-N-[(2S)-1-hydroxyhexan-2-yl]-1-pentan-3-ylbenzimidazole-5-carboxamide
SMILESCCCC[C@@H](CO)NC(=O)c1ccc2c(c1)nc(CC1CCCC1)n2C(CC)CC
InChIInChI=1S/C25H39N3O2/c1-4-7-12-20(17-29)26-25(30)19-13-14-23-22(16-19)27-24(15-18-10-8-9-11-18)28(23)21(5-2)6-3/h13-14,16,18,20-21,29H,4-12,15,17H2,1-3H3,(H,26,30)/t20-/m0/s1
InChIKeyWKAGJBYBUXNQPQ-FQEVSTJZSA-N
XLogP5.41
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.61
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(cyclopentylmethyl)-N-(1-hydroxyhexan-2-yl)-1-pentan-3-ylbenzimidazole-5-carboxamide
CID 90087668
2-[[2-(cyclohexylmethyl)-1-pentan-3-ylbenzimidazole-5-carbonyl]amino]-4-methylhexanoic acid
CID 90083928
2-[[1-[(2S)-butan-2-yl]-2-(cyclopentylmethyl)benzimidazole-5-carbonyl]amino]-4-methylpentanoic acid
CID 118427411
4-methyl-2-[[2-(oxolan-2-ylmethyl)-1-pentan-3-ylbenzimidazole-5-carbonyl]amino]hexanoic acid
CID 90083790
3-cyclohexyl-2-[[2-(furan-2-ylmethyl)-1-pentan-3-ylbenzimidazole-5-carbonyl]amino]propanoic acid
CID 118427367
3-cyclohexyl-2-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]propanoic acid
CID 118427398
N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1-pentan-3-yl-2-(1,3-thiazol-4-ylmethyl)benzimidazole-5-carboxamide
CID 90087591
N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
CID 90087376
N-(1-hydroxypentan-3-yl)-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
CID 126515368
2-(oxolan-2-ylmethyl)-1-pentan-3-ylbenzimidazole-5-carboxylic acid
CID 86714375
(2S)-2-[[2-(cyclopentylmethyl)-1-(2-methylbutyl)benzimidazole-5-carbonyl]amino]-4-methylpentanoic acid
CID 90079569
2-ethyl-1-hexan-3-ylbenzimidazole-5-carboxylic acid
CID 62117854

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopentylmethyl)-N-[(2S)-1-hydroxyhexan-2-yl]-1-pentan-3-ylbenzimidazole-5-carboxamide?
The IUPAC name of 2-(cyclopentylmethyl)-N-[(2S)-1-hydroxyhexan-2-yl]-1-pentan-3-ylbenzimidazole-5-carboxamide (CID 90087485) is 2-(cyclopentylmethyl)-N-[(2S)-1-hydroxyhexan-2-yl]-1-pentan-3-ylbenzimidazole-5-carboxamide.
What is the SMILES notation for 2-(cyclopentylmethyl)-N-[(2S)-1-hydroxyhexan-2-yl]-1-pentan-3-ylbenzimidazole-5-carboxamide?
The canonical SMILES for 2-(cyclopentylmethyl)-N-[(2S)-1-hydroxyhexan-2-yl]-1-pentan-3-ylbenzimidazole-5-carboxamide is CCCC[C@@H](CO)NC(=O)c1ccc2c(c1)nc(CC1CCCC1)n2C(CC)CC.
What is the InChIKey of 2-(cyclopentylmethyl)-N-[(2S)-1-hydroxyhexan-2-yl]-1-pentan-3-ylbenzimidazole-5-carboxamide?
The InChIKey is WKAGJBYBUXNQPQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H39N3O2/c1-4-7-12-20(17-29)26-25(30)19-13-14-23-22(16-19)27-24(15-18-10-8-9-11-18)28(23)21(5-2)6-3/h13-14,16,18,20-21,29H,4-12,15,17H2,1-3H3,(H,26,30)/t20-/m0/s1.
What are the key properties of 2-(cyclopentylmethyl)-N-[(2S)-1-hydroxyhexan-2-yl]-1-pentan-3-ylbenzimidazole-5-carboxamide?
2-(cyclopentylmethyl)-N-[(2S)-1-hydroxyhexan-2-yl]-1-pentan-3-ylbenzimidazole-5-carboxamide has a molecular weight of 413.61 g/mol, XLogP of 5.41, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopentylmethyl)-N-[(2S)-1-hydroxyhexan-2-yl]-1-pentan-3-ylbenzimidazole-5-carboxamide is sourced from PubChem (CID 90087485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).