4-methyl-2-[[2-(oxolan-2-ylmethyl)-1-pentan-3-ylbenzimidazole-5-carbonyl]amino]hexanoic acid

C25H37N3O4 — CID 90083790

IUPAC4-methyl-2-[[2-(oxolan-2-ylmethyl)-1-pentan-3-ylbenzimidazole-5-carbonyl]amino]hexanoic acid
SMILESCCC(C)CC(NC(=O)c1ccc2c(c1)nc(CC1CCCO1)n2C(CC)CC)C(=O)O
InChIInChI=1S/C25H37N3O4/c1-5-16(4)13-21(25(30)31)27-24(29)17-10-11-22-20(14-17)26-23(15-19-9-8-12-32-19)28(22)18(6-2)7-3/h10-11,14,16,18-19,21H,5-9,12-13,15H2,1-4H3,(H,27,29)(H,30,31)
InChIKeyAQZPCPJEVZTOBD-UHFFFAOYSA-N
MW443.59 g/mol
LogP4.74
Rot. Bonds11

About 4-methyl-2-[[2-(oxolan-2-ylmethyl)-1-pentan-3-ylbenzimidazole-5-carbonyl]amino]hexanoic acid

4-methyl-2-[[2-(oxolan-2-ylmethyl)-1-pentan-3-ylbenzimidazole-5-carbonyl]amino]hexanoic acid (PubChem CID 90083790) has the molecular formula C25H37N3O4 and a molecular weight of 443.59 g/mol. Its IUPAC name is 4-methyl-2-[[2-(oxolan-2-ylmethyl)-1-pentan-3-ylbenzimidazole-5-carbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name4-methyl-2-[[2-(oxolan-2-ylmethyl)-1-pentan-3-ylbenzimidazole-5-carbonyl]amino]hexanoic acid
PubChem CID90083790
Molecular FormulaC25H37N3O4
Molecular Weight443.59 g/mol
Exact Mass443.28
IUPAC Name4-methyl-2-[[2-(oxolan-2-ylmethyl)-1-pentan-3-ylbenzimidazole-5-carbonyl]amino]hexanoic acid
SMILESCCC(C)CC(NC(=O)c1ccc2c(c1)nc(CC1CCCO1)n2C(CC)CC)C(=O)O
InChIInChI=1S/C25H37N3O4/c1-5-16(4)13-21(25(30)31)27-24(29)17-10-11-22-20(14-17)26-23(15-19-9-8-12-32-19)28(22)18(6-2)7-3/h10-11,14,16,18-19,21H,5-9,12-13,15H2,1-4H3,(H,27,29)(H,30,31)
InChIKeyAQZPCPJEVZTOBD-UHFFFAOYSA-N
XLogP4.74
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(cyclohexylmethyl)-1-pentan-3-ylbenzimidazole-5-carbonyl]amino]-4-methylhexanoic acid
CID 90083928
2-(oxolan-2-ylmethyl)-1-pentan-3-ylbenzimidazole-5-carboxylic acid
CID 86714375
2-[[2-(furan-3-ylmethyl)-1-pentan-3-ylbenzimidazole-5-carbonyl]amino]-4-methylhexanoic acid
CID 90083826
2-[[1-[(2S)-butan-2-yl]-2-(cyclopentylmethyl)benzimidazole-5-carbonyl]amino]-4-methylpentanoic acid
CID 118427411
2-[(2-benzyl-1-pentan-3-ylbenzimidazole-5-carbonyl)amino]-4-methylpentanoic acid
CID 118427561
(2S)-2-[[2-(cyclopentylmethyl)-1-(2-methylbutyl)benzimidazole-5-carbonyl]amino]-4-methylpentanoic acid
CID 90079569
(2S)-2-[[2-(furan-2-ylmethyl)-1-pentan-3-ylbenzimidazole-5-carbonyl]amino]-4-methylpentanoic acid
CID 90079695
(2S)-1-[(2S)-4-methyl-2-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 90083859
3-cyclohexyl-2-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]propanoic acid
CID 118427398
3-cyclohexyl-2-[[2-(furan-2-ylmethyl)-1-pentan-3-ylbenzimidazole-5-carbonyl]amino]propanoic acid
CID 118427367
(2S)-4-methyl-2-[[1-(4-methylpentan-2-yl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoic acid
CID 90083786
2-[[2-(furan-2-ylmethyl)-1-(2-methylcyclohexyl)benzimidazole-5-carbonyl]amino]-4-methylhexanoic acid
CID 90083880

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[2-(oxolan-2-ylmethyl)-1-pentan-3-ylbenzimidazole-5-carbonyl]amino]hexanoic acid?
The IUPAC name of 4-methyl-2-[[2-(oxolan-2-ylmethyl)-1-pentan-3-ylbenzimidazole-5-carbonyl]amino]hexanoic acid (CID 90083790) is 4-methyl-2-[[2-(oxolan-2-ylmethyl)-1-pentan-3-ylbenzimidazole-5-carbonyl]amino]hexanoic acid.
What is the SMILES notation for 4-methyl-2-[[2-(oxolan-2-ylmethyl)-1-pentan-3-ylbenzimidazole-5-carbonyl]amino]hexanoic acid?
The canonical SMILES for 4-methyl-2-[[2-(oxolan-2-ylmethyl)-1-pentan-3-ylbenzimidazole-5-carbonyl]amino]hexanoic acid is CCC(C)CC(NC(=O)c1ccc2c(c1)nc(CC1CCCO1)n2C(CC)CC)C(=O)O.
What is the InChIKey of 4-methyl-2-[[2-(oxolan-2-ylmethyl)-1-pentan-3-ylbenzimidazole-5-carbonyl]amino]hexanoic acid?
The InChIKey is AQZPCPJEVZTOBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O4/c1-5-16(4)13-21(25(30)31)27-24(29)17-10-11-22-20(14-17)26-23(15-19-9-8-12-32-19)28(22)18(6-2)7-3/h10-11,14,16,18-19,21H,5-9,12-13,15H2,1-4H3,(H,27,29)(H,30,31).
What are the key properties of 4-methyl-2-[[2-(oxolan-2-ylmethyl)-1-pentan-3-ylbenzimidazole-5-carbonyl]amino]hexanoic acid?
4-methyl-2-[[2-(oxolan-2-ylmethyl)-1-pentan-3-ylbenzimidazole-5-carbonyl]amino]hexanoic acid has a molecular weight of 443.59 g/mol, XLogP of 4.74, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[2-(oxolan-2-ylmethyl)-1-pentan-3-ylbenzimidazole-5-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 90083790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).