(E)-3-[4-[[1-[[1-cyclohexyl-2-[1-cyclopentyl-2-(furan-3-yl)benzimidazole-5-carbonyl]benzimidazole-5-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid

C45H44N6O6 — CID 46881991

IUPAC(E)-3-[4-[[1-[[1-cyclohexyl-2-[1-cyclopentyl-2-(furan-3-yl)benzimidazole-5-carbonyl]benzimidazole-5-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(NC(=O)C2(NC(=O)c3ccc4c(c3)nc(C(=O)c3ccc5c(c3)nc(-c3ccoc3)n5C3CCCC3)n4C3CCCCC3)CCC2)cc1
InChIInChI=1S/C45H44N6O6/c52-39(53)20-13-28-11-16-32(17-12-28)46-44(56)45(22-6-23-45)49-43(55)30-15-19-38-36(26-30)48-42(51(38)34-7-2-1-3-8-34)40(54)29-14-18-37-35(25-29)47-41(31-21-24-57-27-31)50(37)33-9-4-5-10-33/h11-21,24-27,33-34H,1-10,22-23H2,(H,46,56)(H,49,55)(H,52,53)/b20-13+
InChIKeyUKINVGRMMLILAH-DEDYPNTBSA-N
MW764.88 g/mol
LogP8.89
Rot. Bonds11

About (E)-3-[4-[[1-[[1-cyclohexyl-2-[1-cyclopentyl-2-(furan-3-yl)benzimidazole-5-carbonyl]benzimidazole-5-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid

(E)-3-[4-[[1-[[1-cyclohexyl-2-[1-cyclopentyl-2-(furan-3-yl)benzimidazole-5-carbonyl]benzimidazole-5-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid (PubChem CID 46881991) has the molecular formula C45H44N6O6 and a molecular weight of 764.88 g/mol. Its IUPAC name is (E)-3-[4-[[1-[[1-cyclohexyl-2-[1-cyclopentyl-2-(furan-3-yl)benzimidazole-5-carbonyl]benzimidazole-5-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[1-[[1-cyclohexyl-2-[1-cyclopentyl-2-(furan-3-yl)benzimidazole-5-carbonyl]benzimidazole-5-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid
PubChem CID46881991
Molecular FormulaC45H44N6O6
Molecular Weight764.88 g/mol
Exact Mass764.33
IUPAC Name(E)-3-[4-[[1-[[1-cyclohexyl-2-[1-cyclopentyl-2-(furan-3-yl)benzimidazole-5-carbonyl]benzimidazole-5-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(NC(=O)C2(NC(=O)c3ccc4c(c3)nc(C(=O)c3ccc5c(c3)nc(-c3ccoc3)n5C3CCCC3)n4C3CCCCC3)CCC2)cc1
InChIInChI=1S/C45H44N6O6/c52-39(53)20-13-28-11-16-32(17-12-28)46-44(56)45(22-6-23-45)49-43(55)30-15-19-38-36(26-30)48-42(51(38)34-7-2-1-3-8-34)40(54)29-14-18-37-35(25-29)47-41(31-21-24-57-27-31)50(37)33-9-4-5-10-33/h11-21,24-27,33-34H,1-10,22-23H2,(H,46,56)(H,49,55)(H,52,53)/b20-13+
InChIKeyUKINVGRMMLILAH-DEDYPNTBSA-N
XLogP8.89
TPSA161.35 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.88
LogP ≤ 58.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[4-[[1-[[1-cyclohexyl-2-[1-cyclopentyl-2-(furan-3-yl)benzimidazole-5-carbonyl]benzimidazole-5-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid with MolForge

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Related Compounds

(2S)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 490759
(2S)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-2-methyl-1H-indol-3-yl)propanoic acid
CID 491142
5-[[4-[[1-Cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]piperidine-4-carbonyl]amino]-1-methyl-indole-2-carboxylic acid
CID 3012719
(E)-3-[4-[[1-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid
CID 6479956
(E)-3-[4-[[(2R)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]butanoyl]amino]phenyl]prop-2-enoic acid
CID 6479958
(E)-3-[4-[[1-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid
CID 6479965
(S)-2-(1-Cyclohexyl-2-(furan-3-yl)-1H-benzo[d]imidazole-5-carboxamido)-3-(1H-indol-3-yl)propanoic acid
CID 490750
4-[2-[[1-Cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]propanoylamino]benzoic acid
CID 3012674
5-[4-[2-[[1-Cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]propanoylamino]phenyl]furan-2-carboxylic acid
CID 3012680
5-[[3-[[1-Cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]piperidine-3-carbonyl]amino]-1-methyl-indole-2-carboxylic acid
CID 3012722
N-[(1S)-2-amino-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]-1-cyclohexyl-2-(3-furyl)benzimidazole-5-carboxamide
CID 5273371
5-[[(2R)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]propanoyl]amino]benzofuran-2-carboxylic acid
CID 5743092

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[1-[[1-cyclohexyl-2-[1-cyclopentyl-2-(furan-3-yl)benzimidazole-5-carbonyl]benzimidazole-5-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[1-[[1-cyclohexyl-2-[1-cyclopentyl-2-(furan-3-yl)benzimidazole-5-carbonyl]benzimidazole-5-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid (CID 46881991) is (E)-3-[4-[[1-[[1-cyclohexyl-2-[1-cyclopentyl-2-(furan-3-yl)benzimidazole-5-carbonyl]benzimidazole-5-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[1-[[1-cyclohexyl-2-[1-cyclopentyl-2-(furan-3-yl)benzimidazole-5-carbonyl]benzimidazole-5-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[1-[[1-cyclohexyl-2-[1-cyclopentyl-2-(furan-3-yl)benzimidazole-5-carbonyl]benzimidazole-5-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(NC(=O)C2(NC(=O)c3ccc4c(c3)nc(C(=O)c3ccc5c(c3)nc(-c3ccoc3)n5C3CCCC3)n4C3CCCCC3)CCC2)cc1.
What is the InChIKey of (E)-3-[4-[[1-[[1-cyclohexyl-2-[1-cyclopentyl-2-(furan-3-yl)benzimidazole-5-carbonyl]benzimidazole-5-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is UKINVGRMMLILAH-DEDYPNTBSA-N. The full InChI is InChI=1S/C45H44N6O6/c52-39(53)20-13-28-11-16-32(17-12-28)46-44(56)45(22-6-23-45)49-43(55)30-15-19-38-36(26-30)48-42(51(38)34-7-2-1-3-8-34)40(54)29-14-18-37-35(25-29)47-41(31-21-24-57-27-31)50(37)33-9-4-5-10-33/h11-21,24-27,33-34H,1-10,22-23H2,(H,46,56)(H,49,55)(H,52,53)/b20-13+.
What are the key properties of (E)-3-[4-[[1-[[1-cyclohexyl-2-[1-cyclopentyl-2-(furan-3-yl)benzimidazole-5-carbonyl]benzimidazole-5-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid?
(E)-3-[4-[[1-[[1-cyclohexyl-2-[1-cyclopentyl-2-(furan-3-yl)benzimidazole-5-carbonyl]benzimidazole-5-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 764.88 g/mol, XLogP of 8.89, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[1-[[1-cyclohexyl-2-[1-cyclopentyl-2-(furan-3-yl)benzimidazole-5-carbonyl]benzimidazole-5-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 46881991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).