(E)-3-[4-[[(2R)-2-[[1-cyclohexyl-2-(furan-3-yl)-6-methylbenzimidazole-5-carbonyl]amino]propanoyl]amino]phenyl]prop-2-enoic acid

C31H32N4O5 — CID 6480021

IUPAC(E)-3-[4-[[(2R)-2-[[1-cyclohexyl-2-(furan-3-yl)-6-methylbenzimidazole-5-carbonyl]amino]propanoyl]amino]phenyl]prop-2-enoic acid
SMILESCc1cc2c(cc1C(=O)N[C@H](C)C(=O)Nc1ccc(/C=C/C(=O)O)cc1)nc(-c1ccoc1)n2C1CCCCC1
InChIInChI=1S/C31H32N4O5/c1-19-16-27-26(34-29(22-14-15-40-18-22)35(27)24-6-4-3-5-7-24)17-25(19)31(39)32-20(2)30(38)33-23-11-8-21(9-12-23)10-13-28(36)37/h8-18,20,24H,3-7H2,1-2H3,(H,32,39)(H,33,38)(H,36,37)/b13-10+/t20-/m1/s1
InChIKeySWUBPZUKAZVKEX-XEDBTPMOSA-N
MW540.62 g/mol
LogP5.96
Rot. Bonds8

About (E)-3-[4-[[(2R)-2-[[1-cyclohexyl-2-(furan-3-yl)-6-methylbenzimidazole-5-carbonyl]amino]propanoyl]amino]phenyl]prop-2-enoic acid

(E)-3-[4-[[(2R)-2-[[1-cyclohexyl-2-(furan-3-yl)-6-methylbenzimidazole-5-carbonyl]amino]propanoyl]amino]phenyl]prop-2-enoic acid (PubChem CID 6480021) 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)-6-methylbenzimidazole-5-carbonyl]amino]propanoyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[(2R)-2-[[1-cyclohexyl-2-(furan-3-yl)-6-methylbenzimidazole-5-carbonyl]amino]propanoyl]amino]phenyl]prop-2-enoic acid
PubChem CID6480021
Molecular FormulaC31H32N4O5
Molecular Weight540.62 g/mol
Exact Mass540.24
IUPAC Name(E)-3-[4-[[(2R)-2-[[1-cyclohexyl-2-(furan-3-yl)-6-methylbenzimidazole-5-carbonyl]amino]propanoyl]amino]phenyl]prop-2-enoic acid
SMILESCc1cc2c(cc1C(=O)N[C@H](C)C(=O)Nc1ccc(/C=C/C(=O)O)cc1)nc(-c1ccoc1)n2C1CCCCC1
InChIInChI=1S/C31H32N4O5/c1-19-16-27-26(34-29(22-14-15-40-18-22)35(27)24-6-4-3-5-7-24)17-25(19)31(39)32-20(2)30(38)33-23-11-8-21(9-12-23)10-13-28(36)37/h8-18,20,24H,3-7H2,1-2H3,(H,32,39)(H,33,38)(H,36,37)/b13-10+/t20-/m1/s1
InChIKeySWUBPZUKAZVKEX-XEDBTPMOSA-N
XLogP5.96
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 ≤ 55.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-3-[4-[[(2R)-2-[[1-cyclohexyl-2-(furan-3-yl)-6-methylbenzimidazole-5-carbonyl]amino]propanoyl]amino]phenyl]prop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[(2R)-2-[[1-cyclohexyl-2-(furan-3-yl)-6-methylbenzimidazole-5-carbonyl]amino]propanoyl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[(2R)-2-[[1-cyclohexyl-2-(furan-3-yl)-6-methylbenzimidazole-5-carbonyl]amino]propanoyl]amino]phenyl]prop-2-enoic acid (CID 6480021) is (E)-3-[4-[[(2R)-2-[[1-cyclohexyl-2-(furan-3-yl)-6-methylbenzimidazole-5-carbonyl]amino]propanoyl]amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[(2R)-2-[[1-cyclohexyl-2-(furan-3-yl)-6-methylbenzimidazole-5-carbonyl]amino]propanoyl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[(2R)-2-[[1-cyclohexyl-2-(furan-3-yl)-6-methylbenzimidazole-5-carbonyl]amino]propanoyl]amino]phenyl]prop-2-enoic acid is Cc1cc2c(cc1C(=O)N[C@H](C)C(=O)Nc1ccc(/C=C/C(=O)O)cc1)nc(-c1ccoc1)n2C1CCCCC1.
What is the InChIKey of (E)-3-[4-[[(2R)-2-[[1-cyclohexyl-2-(furan-3-yl)-6-methylbenzimidazole-5-carbonyl]amino]propanoyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is SWUBPZUKAZVKEX-XEDBTPMOSA-N. The full InChI is InChI=1S/C31H32N4O5/c1-19-16-27-26(34-29(22-14-15-40-18-22)35(27)24-6-4-3-5-7-24)17-25(19)31(39)32-20(2)30(38)33-23-11-8-21(9-12-23)10-13-28(36)37/h8-18,20,24H,3-7H2,1-2H3,(H,32,39)(H,33,38)(H,36,37)/b13-10+/t20-/m1/s1.
What are the key properties of (E)-3-[4-[[(2R)-2-[[1-cyclohexyl-2-(furan-3-yl)-6-methylbenzimidazole-5-carbonyl]amino]propanoyl]amino]phenyl]prop-2-enoic acid?
(E)-3-[4-[[(2R)-2-[[1-cyclohexyl-2-(furan-3-yl)-6-methylbenzimidazole-5-carbonyl]amino]propanoyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 540.62 g/mol, XLogP of 5.96, 8 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)-6-methylbenzimidazole-5-carbonyl]amino]propanoyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 6480021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).