(E)-3-[4-[[(2R)-2-[(1-cyclohexyl-2-phenylbenzimidazole-5-carbonyl)amino]propanoyl]amino]phenyl]prop-2-enoic acid

C32H32N4O4 — CID 6479969

IUPAC(E)-3-[4-[[(2R)-2-[(1-cyclohexyl-2-phenylbenzimidazole-5-carbonyl)amino]propanoyl]amino]phenyl]prop-2-enoic acid
SMILESC[C@@H](NC(=O)c1ccc2c(c1)nc(-c1ccccc1)n2C1CCCCC1)C(=O)Nc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C32H32N4O4/c1-21(31(39)34-25-16-12-22(13-17-25)14-19-29(37)38)33-32(40)24-15-18-28-27(20-24)35-30(23-8-4-2-5-9-23)36(28)26-10-6-3-7-11-26/h2,4-5,8-9,12-21,26H,3,6-7,10-11H2,1H3,(H,33,40)(H,34,39)(H,37,38)/b19-14+/t21-/m1/s1
InChIKeyAINHJTUMDRORKN-CKNGIZQFSA-N
MW536.63 g/mol
LogP6.06
Rot. Bonds8

About (E)-3-[4-[[(2R)-2-[(1-cyclohexyl-2-phenylbenzimidazole-5-carbonyl)amino]propanoyl]amino]phenyl]prop-2-enoic acid

(E)-3-[4-[[(2R)-2-[(1-cyclohexyl-2-phenylbenzimidazole-5-carbonyl)amino]propanoyl]amino]phenyl]prop-2-enoic acid (PubChem CID 6479969) has the molecular formula C32H32N4O4 and a molecular weight of 536.63 g/mol. Its IUPAC name is (E)-3-[4-[[(2R)-2-[(1-cyclohexyl-2-phenylbenzimidazole-5-carbonyl)amino]propanoyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[(2R)-2-[(1-cyclohexyl-2-phenylbenzimidazole-5-carbonyl)amino]propanoyl]amino]phenyl]prop-2-enoic acid
PubChem CID6479969
Molecular FormulaC32H32N4O4
Molecular Weight536.63 g/mol
Exact Mass536.24
IUPAC Name(E)-3-[4-[[(2R)-2-[(1-cyclohexyl-2-phenylbenzimidazole-5-carbonyl)amino]propanoyl]amino]phenyl]prop-2-enoic acid
SMILESC[C@@H](NC(=O)c1ccc2c(c1)nc(-c1ccccc1)n2C1CCCCC1)C(=O)Nc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C32H32N4O4/c1-21(31(39)34-25-16-12-22(13-17-25)14-19-29(37)38)33-32(40)24-15-18-28-27(20-24)35-30(23-8-4-2-5-9-23)36(28)26-10-6-3-7-11-26/h2,4-5,8-9,12-21,26H,3,6-7,10-11H2,1H3,(H,33,40)(H,34,39)(H,37,38)/b19-14+/t21-/m1/s1
InChIKeyAINHJTUMDRORKN-CKNGIZQFSA-N
XLogP6.06
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.63
LogP ≤ 56.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-[4-[[(2R)-2-[(1-cyclohexyl-2-phenylbenzimidazole-5-carbonyl)amino]propanoyl]amino]phenyl]prop-2-enoic acid with MolForge

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Related Compounds

(E)-3-[4-[[(2R)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoyl]amino]phenyl]prop-2-enoic acid
CID 6479949
(E)-3-[2-chloro-5-[2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoylamino]phenyl]prop-2-enoic acid
CID 6479937
2-[4-(2-carboxyethenyl)phenyl]-1-cyclopentylbenzimidazole-5-carboxylic acid
CID 74058096
(E)-3-[4-[[(2R)-2-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]propanoyl]amino]phenyl]prop-2-enoic acid
CID 54759958
(E)-3-[4-[[1-[[1-cyclohexyl-2-(1-methylpyrrol-2-yl)benzimidazole-5-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid
CID 46881986
(E)-3-[4-[[1-[[1-cyclopentyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid
CID 6479979
(E)-3-[4-[[1-[(1-cyclohexyl-2-thiophen-2-ylbenzimidazole-5-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid
CID 6480016
2-[3-(benzhydrylcarbamoyl)phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
CID 23515900
1-cyclopentyl-2-[4-[(4-methylphenyl)carbamoyl]phenyl]benzimidazole-5-carboxylic acid
CID 23515819
1-cyclohexyl-2-(4-nitrophenyl)-N-phenylbenzimidazole-5-carboxamide
CID 155817107
2-[3-[(4-butoxyphenyl)carbamoyl]phenyl]-1-cyclopentylbenzimidazole-5-carboxylic acid
CID 23515886
2-[3-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
CID 23515533

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[(2R)-2-[(1-cyclohexyl-2-phenylbenzimidazole-5-carbonyl)amino]propanoyl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[(2R)-2-[(1-cyclohexyl-2-phenylbenzimidazole-5-carbonyl)amino]propanoyl]amino]phenyl]prop-2-enoic acid (CID 6479969) is (E)-3-[4-[[(2R)-2-[(1-cyclohexyl-2-phenylbenzimidazole-5-carbonyl)amino]propanoyl]amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[(2R)-2-[(1-cyclohexyl-2-phenylbenzimidazole-5-carbonyl)amino]propanoyl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[(2R)-2-[(1-cyclohexyl-2-phenylbenzimidazole-5-carbonyl)amino]propanoyl]amino]phenyl]prop-2-enoic acid is C[C@@H](NC(=O)c1ccc2c(c1)nc(-c1ccccc1)n2C1CCCCC1)C(=O)Nc1ccc(/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[4-[[(2R)-2-[(1-cyclohexyl-2-phenylbenzimidazole-5-carbonyl)amino]propanoyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is AINHJTUMDRORKN-CKNGIZQFSA-N. The full InChI is InChI=1S/C32H32N4O4/c1-21(31(39)34-25-16-12-22(13-17-25)14-19-29(37)38)33-32(40)24-15-18-28-27(20-24)35-30(23-8-4-2-5-9-23)36(28)26-10-6-3-7-11-26/h2,4-5,8-9,12-21,26H,3,6-7,10-11H2,1H3,(H,33,40)(H,34,39)(H,37,38)/b19-14+/t21-/m1/s1.
What are the key properties of (E)-3-[4-[[(2R)-2-[(1-cyclohexyl-2-phenylbenzimidazole-5-carbonyl)amino]propanoyl]amino]phenyl]prop-2-enoic acid?
(E)-3-[4-[[(2R)-2-[(1-cyclohexyl-2-phenylbenzimidazole-5-carbonyl)amino]propanoyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 536.63 g/mol, XLogP of 6.06, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[(2R)-2-[(1-cyclohexyl-2-phenylbenzimidazole-5-carbonyl)amino]propanoyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 6479969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).