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

C31H32N4O5 — CID 6479958

IUPAC(E)-3-[4-[[(2R)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]butanoyl]amino]phenyl]prop-2-enoic acid
SMILESCC[C@@H](NC(=O)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1)C(=O)Nc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C31H32N4O5/c1-2-25(31(39)32-23-12-8-20(9-13-23)10-15-28(36)37)34-30(38)21-11-14-27-26(18-21)33-29(22-16-17-40-19-22)35(27)24-6-4-3-5-7-24/h8-19,24-25H,2-7H2,1H3,(H,32,39)(H,34,38)(H,36,37)/b15-10+/t25-/m1/s1
InChIKeyDQWGMRXSRPFHGM-ZFBAEGHFSA-N
MW540.62 g/mol
LogP6.05
Rot. Bonds9

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

(E)-3-[4-[[(2R)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]butanoyl]amino]phenyl]prop-2-enoic acid (PubChem CID 6479958) has the molecular formula C31H32N4O5 and a molecular weight of 540.62 g/mol. Its IUPAC name is (E)-3-[4-[[(2R)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]butanoyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[(2R)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]butanoyl]amino]phenyl]prop-2-enoic acid
PubChem CID6479958
Molecular FormulaC31H32N4O5
Molecular Weight540.62 g/mol
Exact Mass540.24
IUPAC Name(E)-3-[4-[[(2R)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]butanoyl]amino]phenyl]prop-2-enoic acid
SMILESCC[C@@H](NC(=O)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1)C(=O)Nc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C31H32N4O5/c1-2-25(31(39)32-23-12-8-20(9-13-23)10-15-28(36)37)34-30(38)21-11-14-27-26(18-21)33-29(22-16-17-40-19-22)35(27)24-6-4-3-5-7-24/h8-19,24-25H,2-7H2,1H3,(H,32,39)(H,34,38)(H,36,37)/b15-10+/t25-/m1/s1
InChIKeyDQWGMRXSRPFHGM-ZFBAEGHFSA-N
XLogP6.05
TPSA126.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[(2R)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]butanoyl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[(2R)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]butanoyl]amino]phenyl]prop-2-enoic acid (CID 6479958) is (E)-3-[4-[[(2R)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]butanoyl]amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[(2R)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]butanoyl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[(2R)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]butanoyl]amino]phenyl]prop-2-enoic acid is CC[C@@H](NC(=O)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1)C(=O)Nc1ccc(/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[4-[[(2R)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]butanoyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is DQWGMRXSRPFHGM-ZFBAEGHFSA-N. The full InChI is InChI=1S/C31H32N4O5/c1-2-25(31(39)32-23-12-8-20(9-13-23)10-15-28(36)37)34-30(38)21-11-14-27-26(18-21)33-29(22-16-17-40-19-22)35(27)24-6-4-3-5-7-24/h8-19,24-25H,2-7H2,1H3,(H,32,39)(H,34,38)(H,36,37)/b15-10+/t25-/m1/s1.
What are the key properties of (E)-3-[4-[[(2R)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]butanoyl]amino]phenyl]prop-2-enoic acid?
(E)-3-[4-[[(2R)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]butanoyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 540.62 g/mol, XLogP of 6.05, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[(2R)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]butanoyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 6479958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).