2-[[2-(furan-3-ylmethyl)-1-pentan-3-ylbenzimidazole-5-carbonyl]amino]-4-methylhexanoic acid

C25H33N3O4 — CID 90083826

IUPAC2-[[2-(furan-3-ylmethyl)-1-pentan-3-ylbenzimidazole-5-carbonyl]amino]-4-methylhexanoic acid
SMILESCCC(C)CC(NC(=O)c1ccc2c(c1)nc(Cc1ccoc1)n2C(CC)CC)C(=O)O
InChIInChI=1S/C25H33N3O4/c1-5-16(4)12-21(25(30)31)27-24(29)18-8-9-22-20(14-18)26-23(13-17-10-11-32-15-17)28(22)19(6-2)7-3/h8-11,14-16,19,21H,5-7,12-13H2,1-4H3,(H,27,29)(H,30,31)
InChIKeyGTRAZBBINPPSQC-UHFFFAOYSA-N
MW439.56 g/mol
LogP5.20
Rot. Bonds11

About 2-[[2-(furan-3-ylmethyl)-1-pentan-3-ylbenzimidazole-5-carbonyl]amino]-4-methylhexanoic acid

2-[[2-(furan-3-ylmethyl)-1-pentan-3-ylbenzimidazole-5-carbonyl]amino]-4-methylhexanoic acid (PubChem CID 90083826) has the molecular formula C25H33N3O4 and a molecular weight of 439.56 g/mol. Its IUPAC name is 2-[[2-(furan-3-ylmethyl)-1-pentan-3-ylbenzimidazole-5-carbonyl]amino]-4-methylhexanoic acid.

Molecular Properties

Compound Name2-[[2-(furan-3-ylmethyl)-1-pentan-3-ylbenzimidazole-5-carbonyl]amino]-4-methylhexanoic acid
PubChem CID90083826
Molecular FormulaC25H33N3O4
Molecular Weight439.56 g/mol
Exact Mass439.25
IUPAC Name2-[[2-(furan-3-ylmethyl)-1-pentan-3-ylbenzimidazole-5-carbonyl]amino]-4-methylhexanoic acid
SMILESCCC(C)CC(NC(=O)c1ccc2c(c1)nc(Cc1ccoc1)n2C(CC)CC)C(=O)O
InChIInChI=1S/C25H33N3O4/c1-5-16(4)12-21(25(30)31)27-24(29)18-8-9-22-20(14-18)26-23(13-17-10-11-32-15-17)28(22)19(6-2)7-3/h8-11,14-16,19,21H,5-7,12-13H2,1-4H3,(H,27,29)(H,30,31)
InChIKeyGTRAZBBINPPSQC-UHFFFAOYSA-N
XLogP5.20
TPSA97.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[2-(furan-3-ylmethyl)-1-pentan-3-ylbenzimidazole-5-carbonyl]amino]-4-methylhexanoic acid with MolForge

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Related Compounds

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-[[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
(2S)-4-methyl-2-[[1-(4-methylpentan-2-yl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoic acid
CID 90083786
N-[(2S)-4-methyl-1-oxo-1-(pentan-3-ylamino)pentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
CID 90087413
2-[[1-butan-2-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]-4-methylpentanoic acid
CID 118427539
3-cyclohexyl-2-[[2-(furan-2-ylmethyl)-1-pentan-3-ylbenzimidazole-5-carbonyl]amino]propanoic acid
CID 118427367
(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
N-[(2S)-4-methyl-1-oxo-1-(thiophen-2-ylmethylamino)pentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
CID 90087408
3-cyclohexyl-2-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]propanoic acid
CID 118427398
(3S)-5-methyl-3-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoic acid
CID 73442763

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(furan-3-ylmethyl)-1-pentan-3-ylbenzimidazole-5-carbonyl]amino]-4-methylhexanoic acid?
The IUPAC name of 2-[[2-(furan-3-ylmethyl)-1-pentan-3-ylbenzimidazole-5-carbonyl]amino]-4-methylhexanoic acid (CID 90083826) is 2-[[2-(furan-3-ylmethyl)-1-pentan-3-ylbenzimidazole-5-carbonyl]amino]-4-methylhexanoic acid.
What is the SMILES notation for 2-[[2-(furan-3-ylmethyl)-1-pentan-3-ylbenzimidazole-5-carbonyl]amino]-4-methylhexanoic acid?
The canonical SMILES for 2-[[2-(furan-3-ylmethyl)-1-pentan-3-ylbenzimidazole-5-carbonyl]amino]-4-methylhexanoic acid is CCC(C)CC(NC(=O)c1ccc2c(c1)nc(Cc1ccoc1)n2C(CC)CC)C(=O)O.
What is the InChIKey of 2-[[2-(furan-3-ylmethyl)-1-pentan-3-ylbenzimidazole-5-carbonyl]amino]-4-methylhexanoic acid?
The InChIKey is GTRAZBBINPPSQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O4/c1-5-16(4)12-21(25(30)31)27-24(29)18-8-9-22-20(14-18)26-23(13-17-10-11-32-15-17)28(22)19(6-2)7-3/h8-11,14-16,19,21H,5-7,12-13H2,1-4H3,(H,27,29)(H,30,31).
What are the key properties of 2-[[2-(furan-3-ylmethyl)-1-pentan-3-ylbenzimidazole-5-carbonyl]amino]-4-methylhexanoic acid?
2-[[2-(furan-3-ylmethyl)-1-pentan-3-ylbenzimidazole-5-carbonyl]amino]-4-methylhexanoic acid has a molecular weight of 439.56 g/mol, XLogP of 5.20, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(furan-3-ylmethyl)-1-pentan-3-ylbenzimidazole-5-carbonyl]amino]-4-methylhexanoic acid is sourced from PubChem (CID 90083826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).