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

C31H32N4O5 — CID 6479964

IUPAC(E)-3-[4-[[2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid
SMILESCC(C)(NC(=O)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1)C(=O)Nc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C31H32N4O5/c1-31(2,30(39)32-23-12-8-20(9-13-23)10-15-27(36)37)34-29(38)21-11-14-26-25(18-21)33-28(22-16-17-40-19-22)35(26)24-6-4-3-5-7-24/h8-19,24H,3-7H2,1-2H3,(H,32,39)(H,34,38)(H,36,37)/b15-10+
InChIKeySMBXWOORSXECLT-XNTDXEJSSA-N
MW540.62 g/mol
LogP6.05
Rot. Bonds8

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

(E)-3-[4-[[2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid (PubChem CID 6479964) has the molecular formula C31H32N4O5 and a molecular weight of 540.62 g/mol. Its IUPAC name is (E)-3-[4-[[2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid
PubChem CID6479964
Molecular FormulaC31H32N4O5
Molecular Weight540.62 g/mol
Exact Mass540.24
IUPAC Name(E)-3-[4-[[2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid
SMILESCC(C)(NC(=O)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1)C(=O)Nc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C31H32N4O5/c1-31(2,30(39)32-23-12-8-20(9-13-23)10-15-27(36)37)34-29(38)21-11-14-26-25(18-21)33-28(22-16-17-40-19-22)35(26)24-6-4-3-5-7-24/h8-19,24H,3-7H2,1-2H3,(H,32,39)(H,34,38)(H,36,37)/b15-10+
InChIKeySMBXWOORSXECLT-XNTDXEJSSA-N
XLogP6.05
TPSA126.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.62
LogP ≤ 56.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Mchb-1
CID 44561533
2-(4-ethoxybenzyl)-N,N-diethyl-1-((tetrahydro-2H-pyran-4-yl)methyl)-1H-benzo[d]imidazole-5-carboxamide
CID 44561005
(2S)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 490759
2-[4-(Benzyloxy)phenyl]-1-cyclohexyl-1h-benzimidazole-5-carboxylic acid
CID 491098
3-{(S)-2-Carboxy-2-[(1-cyclohexyl-2-furan-3-yl-1H-benzoimidazole-5-carbonyl)-amino]-ethyl}-1H-indole-5-carboxylic acid
CID 491140
(2S)-3-(5-carbamoyl-1H-indol-3-yl)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]propanoic acid
CID 491141
(2S)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-2-methyl-1H-indol-3-yl)propanoic acid
CID 491142
(2S)-3-(5-amino-1H-indol-3-yl)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]propanoic acid
CID 491145
(2S)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]-2-(3,4-dimethoxyphenyl)acetic acid
CID 491215
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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid (CID 6479964) is (E)-3-[4-[[2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid is CC(C)(NC(=O)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1)C(=O)Nc1ccc(/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[4-[[2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is SMBXWOORSXECLT-XNTDXEJSSA-N. The full InChI is InChI=1S/C31H32N4O5/c1-31(2,30(39)32-23-12-8-20(9-13-23)10-15-27(36)37)34-29(38)21-11-14-26-25(18-21)33-28(22-16-17-40-19-22)35(26)24-6-4-3-5-7-24/h8-19,24H,3-7H2,1-2H3,(H,32,39)(H,34,38)(H,36,37)/b15-10+.
What are the key properties of (E)-3-[4-[[2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid?
(E)-3-[4-[[2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 540.62 g/mol, XLogP of 6.05, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 6479964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).