2-[[1-[(2S)-butan-2-yl]-2-(cyclopentylmethyl)benzimidazole-5-carbonyl]amino]-4-methylpentanoic acid

C24H35N3O3 — CID 118427411

IUPAC2-[[1-[(2S)-butan-2-yl]-2-(cyclopentylmethyl)benzimidazole-5-carbonyl]amino]-4-methylpentanoic acid
SMILESCC[C@H](C)n1c(CC2CCCC2)nc2cc(C(=O)NC(CC(C)C)C(=O)O)ccc21
InChIInChI=1S/C24H35N3O3/c1-5-16(4)27-21-11-10-18(23(28)26-20(24(29)30)12-15(2)3)14-19(21)25-22(27)13-17-8-6-7-9-17/h10-11,14-17,20H,5-9,12-13H2,1-4H3,(H,26,28)(H,29,30)/t16-,20?/m0/s1
InChIKeyAKDVKNBQGLNYOJ-DJZRFWRSSA-N
MW413.56 g/mol
LogP4.97
Rot. Bonds9

About 2-[[1-[(2S)-butan-2-yl]-2-(cyclopentylmethyl)benzimidazole-5-carbonyl]amino]-4-methylpentanoic acid

2-[[1-[(2S)-butan-2-yl]-2-(cyclopentylmethyl)benzimidazole-5-carbonyl]amino]-4-methylpentanoic acid (PubChem CID 118427411) has the molecular formula C24H35N3O3 and a molecular weight of 413.56 g/mol. Its IUPAC name is 2-[[1-[(2S)-butan-2-yl]-2-(cyclopentylmethyl)benzimidazole-5-carbonyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[1-[(2S)-butan-2-yl]-2-(cyclopentylmethyl)benzimidazole-5-carbonyl]amino]-4-methylpentanoic acid
PubChem CID118427411
Molecular FormulaC24H35N3O3
Molecular Weight413.56 g/mol
Exact Mass413.27
IUPAC Name2-[[1-[(2S)-butan-2-yl]-2-(cyclopentylmethyl)benzimidazole-5-carbonyl]amino]-4-methylpentanoic acid
SMILESCC[C@H](C)n1c(CC2CCCC2)nc2cc(C(=O)NC(CC(C)C)C(=O)O)ccc21
InChIInChI=1S/C24H35N3O3/c1-5-16(4)27-21-11-10-18(23(28)26-20(24(29)30)12-15(2)3)14-19(21)25-22(27)13-17-8-6-7-9-17/h10-11,14-17,20H,5-9,12-13H2,1-4H3,(H,26,28)(H,29,30)/t16-,20?/m0/s1
InChIKeyAKDVKNBQGLNYOJ-DJZRFWRSSA-N
XLogP4.97
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.56
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[1-[(2S)-butan-2-yl]-2-(cyclopentylmethyl)benzimidazole-5-carbonyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

2-[[2-(cyclohexylmethyl)-1-pentan-3-ylbenzimidazole-5-carbonyl]amino]-4-methylhexanoic acid
CID 90083928
(2S)-2-[[2-(cyclopentylmethyl)-1-(2-methylbutyl)benzimidazole-5-carbonyl]amino]-4-methylpentanoic acid
CID 90079569
2-[[1-butan-2-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]-4-methylpentanoic acid
CID 118427539
4-methyl-2-[[2-(oxolan-2-ylmethyl)-1-pentan-3-ylbenzimidazole-5-carbonyl]amino]hexanoic acid
CID 90083790
2-[(2-benzyl-1-pentan-3-ylbenzimidazole-5-carbonyl)amino]-4-methylpentanoic acid
CID 118427561
(2S)-2-[[2-(furan-2-ylmethyl)-1-pentan-3-ylbenzimidazole-5-carbonyl]amino]-4-methylpentanoic acid
CID 90079695
2-(cyclopentylmethyl)-N-[(2S)-1-hydroxyhexan-2-yl]-1-pentan-3-ylbenzimidazole-5-carboxamide
CID 90087485
2-(cyclopentylmethyl)-N-(1-hydroxyhexan-2-yl)-1-pentan-3-ylbenzimidazole-5-carboxamide
CID 90087668
(2S)-4-methyl-2-[[1-(4-methylpentan-2-yl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoic acid
CID 90083786
3-cyclohexyl-2-[[2-(furan-2-ylmethyl)-1-pentan-3-ylbenzimidazole-5-carbonyl]amino]propanoic acid
CID 118427367
2-[[2-(furan-2-ylmethyl)-1-(2-methylcyclohexyl)benzimidazole-5-carbonyl]amino]-4-methylhexanoic acid
CID 90083880
3-cyclohexyl-2-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]propanoic acid
CID 118427398

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(2S)-butan-2-yl]-2-(cyclopentylmethyl)benzimidazole-5-carbonyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[1-[(2S)-butan-2-yl]-2-(cyclopentylmethyl)benzimidazole-5-carbonyl]amino]-4-methylpentanoic acid (CID 118427411) is 2-[[1-[(2S)-butan-2-yl]-2-(cyclopentylmethyl)benzimidazole-5-carbonyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[1-[(2S)-butan-2-yl]-2-(cyclopentylmethyl)benzimidazole-5-carbonyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[1-[(2S)-butan-2-yl]-2-(cyclopentylmethyl)benzimidazole-5-carbonyl]amino]-4-methylpentanoic acid is CC[C@H](C)n1c(CC2CCCC2)nc2cc(C(=O)NC(CC(C)C)C(=O)O)ccc21.
What is the InChIKey of 2-[[1-[(2S)-butan-2-yl]-2-(cyclopentylmethyl)benzimidazole-5-carbonyl]amino]-4-methylpentanoic acid?
The InChIKey is AKDVKNBQGLNYOJ-DJZRFWRSSA-N. The full InChI is InChI=1S/C24H35N3O3/c1-5-16(4)27-21-11-10-18(23(28)26-20(24(29)30)12-15(2)3)14-19(21)25-22(27)13-17-8-6-7-9-17/h10-11,14-17,20H,5-9,12-13H2,1-4H3,(H,26,28)(H,29,30)/t16-,20?/m0/s1.
What are the key properties of 2-[[1-[(2S)-butan-2-yl]-2-(cyclopentylmethyl)benzimidazole-5-carbonyl]amino]-4-methylpentanoic acid?
2-[[1-[(2S)-butan-2-yl]-2-(cyclopentylmethyl)benzimidazole-5-carbonyl]amino]-4-methylpentanoic acid has a molecular weight of 413.56 g/mol, XLogP of 4.97, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(2S)-butan-2-yl]-2-(cyclopentylmethyl)benzimidazole-5-carbonyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 118427411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).