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

C25H37N3O3 — CID 90079569

IUPAC(2S)-2-[[2-(cyclopentylmethyl)-1-(2-methylbutyl)benzimidazole-5-carbonyl]amino]-4-methylpentanoic acid
SMILESCCC(C)Cn1c(CC2CCCC2)nc2cc(C(=O)N[C@@H](CC(C)C)C(=O)O)ccc21
InChIInChI=1S/C25H37N3O3/c1-5-17(4)15-28-22-11-10-19(24(29)27-21(25(30)31)12-16(2)3)14-20(22)26-23(28)13-18-8-6-7-9-18/h10-11,14,16-18,21H,5-9,12-13,15H2,1-4H3,(H,27,29)(H,30,31)/t17?,21-/m0/s1
InChIKeyMOJNSVPLRGQMNT-LFABVHOISA-N
MW427.59 g/mol
LogP5.04
Rot. Bonds10

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

(2S)-2-[[2-(cyclopentylmethyl)-1-(2-methylbutyl)benzimidazole-5-carbonyl]amino]-4-methylpentanoic acid (PubChem CID 90079569) has the molecular formula C25H37N3O3 and a molecular weight of 427.59 g/mol. Its IUPAC name is (2S)-2-[[2-(cyclopentylmethyl)-1-(2-methylbutyl)benzimidazole-5-carbonyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(cyclopentylmethyl)-1-(2-methylbutyl)benzimidazole-5-carbonyl]amino]-4-methylpentanoic acid
PubChem CID90079569
Molecular FormulaC25H37N3O3
Molecular Weight427.59 g/mol
Exact Mass427.28
IUPAC Name(2S)-2-[[2-(cyclopentylmethyl)-1-(2-methylbutyl)benzimidazole-5-carbonyl]amino]-4-methylpentanoic acid
SMILESCCC(C)Cn1c(CC2CCCC2)nc2cc(C(=O)N[C@@H](CC(C)C)C(=O)O)ccc21
InChIInChI=1S/C25H37N3O3/c1-5-17(4)15-28-22-11-10-19(24(29)27-21(25(30)31)12-16(2)3)14-20(22)26-23(28)13-18-8-6-7-9-18/h10-11,14,16-18,21H,5-9,12-13,15H2,1-4H3,(H,27,29)(H,30,31)/t17?,21-/m0/s1
InChIKeyMOJNSVPLRGQMNT-LFABVHOISA-N
XLogP5.04
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.59
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-[[1-[(2S)-butan-2-yl]-2-(cyclopentylmethyl)benzimidazole-5-carbonyl]amino]-4-methylpentanoic acid
CID 118427411
2-[[2-(cyclohexylmethyl)-1-pentan-3-ylbenzimidazole-5-carbonyl]amino]-4-methylhexanoic acid
CID 90083928
4-methyl-2-[[2-(oxolan-2-ylmethyl)-1-pentan-3-ylbenzimidazole-5-carbonyl]amino]hexanoic acid
CID 90083790
4-methyl-2-[[1-(2-methylpropyl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]pentanoic acid
CID 118427555
2-[[2-(furan-2-ylmethyl)-1-(2-methylcyclohexyl)benzimidazole-5-carbonyl]amino]-4-methylhexanoic acid
CID 90083880
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
(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
4-methyl-2-[[1-(2-methylcyclopentyl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]pentanoic acid
CID 118427500
2-[[1-butan-2-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]-4-methylpentanoic acid
CID 118427539
2-[[2-(furan-3-ylmethyl)-1-pentan-3-ylbenzimidazole-5-carbonyl]amino]-4-methylhexanoic acid
CID 90083826

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(cyclopentylmethyl)-1-(2-methylbutyl)benzimidazole-5-carbonyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[2-(cyclopentylmethyl)-1-(2-methylbutyl)benzimidazole-5-carbonyl]amino]-4-methylpentanoic acid (CID 90079569) is (2S)-2-[[2-(cyclopentylmethyl)-1-(2-methylbutyl)benzimidazole-5-carbonyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[2-(cyclopentylmethyl)-1-(2-methylbutyl)benzimidazole-5-carbonyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[2-(cyclopentylmethyl)-1-(2-methylbutyl)benzimidazole-5-carbonyl]amino]-4-methylpentanoic acid is CCC(C)Cn1c(CC2CCCC2)nc2cc(C(=O)N[C@@H](CC(C)C)C(=O)O)ccc21.
What is the InChIKey of (2S)-2-[[2-(cyclopentylmethyl)-1-(2-methylbutyl)benzimidazole-5-carbonyl]amino]-4-methylpentanoic acid?
The InChIKey is MOJNSVPLRGQMNT-LFABVHOISA-N. The full InChI is InChI=1S/C25H37N3O3/c1-5-17(4)15-28-22-11-10-19(24(29)27-21(25(30)31)12-16(2)3)14-20(22)26-23(28)13-18-8-6-7-9-18/h10-11,14,16-18,21H,5-9,12-13,15H2,1-4H3,(H,27,29)(H,30,31)/t17?,21-/m0/s1.
What are the key properties of (2S)-2-[[2-(cyclopentylmethyl)-1-(2-methylbutyl)benzimidazole-5-carbonyl]amino]-4-methylpentanoic acid?
(2S)-2-[[2-(cyclopentylmethyl)-1-(2-methylbutyl)benzimidazole-5-carbonyl]amino]-4-methylpentanoic acid has a molecular weight of 427.59 g/mol, XLogP of 5.04, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(cyclopentylmethyl)-1-(2-methylbutyl)benzimidazole-5-carbonyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 90079569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).