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

C33H35N5O4 — CID 46881986

IUPAC(E)-3-[4-[[1-[[1-cyclohexyl-2-(1-methylpyrrol-2-yl)benzimidazole-5-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid
SMILESCn1cccc1-c1nc2cc(C(=O)NC3(C(=O)Nc4ccc(/C=C/C(=O)O)cc4)CCC3)ccc2n1C1CCCCC1
InChIInChI=1S/C33H35N5O4/c1-37-20-5-9-28(37)30-35-26-21-23(13-16-27(26)38(30)25-7-3-2-4-8-25)31(41)36-33(18-6-19-33)32(42)34-24-14-10-22(11-15-24)12-17-29(39)40/h5,9-17,20-21,25H,2-4,6-8,18-19H2,1H3,(H,34,42)(H,36,41)(H,39,40)/b17-12+
InChIKeyAYICDACQBONIRV-SFQUDFHCSA-N
MW565.67 g/mol
LogP5.94
Rot. Bonds8

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

(E)-3-[4-[[1-[[1-cyclohexyl-2-(1-methylpyrrol-2-yl)benzimidazole-5-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid (PubChem CID 46881986) has the molecular formula C33H35N5O4 and a molecular weight of 565.67 g/mol. Its IUPAC name is (E)-3-[4-[[1-[[1-cyclohexyl-2-(1-methylpyrrol-2-yl)benzimidazole-5-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[1-[[1-cyclohexyl-2-(1-methylpyrrol-2-yl)benzimidazole-5-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid
PubChem CID46881986
Molecular FormulaC33H35N5O4
Molecular Weight565.67 g/mol
Exact Mass565.27
IUPAC Name(E)-3-[4-[[1-[[1-cyclohexyl-2-(1-methylpyrrol-2-yl)benzimidazole-5-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid
SMILESCn1cccc1-c1nc2cc(C(=O)NC3(C(=O)Nc4ccc(/C=C/C(=O)O)cc4)CCC3)ccc2n1C1CCCCC1
InChIInChI=1S/C33H35N5O4/c1-37-20-5-9-28(37)30-35-26-21-23(13-16-27(26)38(30)25-7-3-2-4-8-25)31(41)36-33(18-6-19-33)32(42)34-24-14-10-22(11-15-24)12-17-29(39)40/h5,9-17,20-21,25H,2-4,6-8,18-19H2,1H3,(H,34,42)(H,36,41)(H,39,40)/b17-12+
InChIKeyAYICDACQBONIRV-SFQUDFHCSA-N
XLogP5.94
TPSA118.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.67
LogP ≤ 55.94
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-[[1-[[1-cyclohexyl-2-(1-methylpyrrol-2-yl)benzimidazole-5-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[1-[[1-cyclohexyl-2-(1-methylpyrrol-2-yl)benzimidazole-5-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[1-[[1-cyclohexyl-2-(1-methylpyrrol-2-yl)benzimidazole-5-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid (CID 46881986) is (E)-3-[4-[[1-[[1-cyclohexyl-2-(1-methylpyrrol-2-yl)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-methylpyrrol-2-yl)benzimidazole-5-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[1-[[1-cyclohexyl-2-(1-methylpyrrol-2-yl)benzimidazole-5-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid is Cn1cccc1-c1nc2cc(C(=O)NC3(C(=O)Nc4ccc(/C=C/C(=O)O)cc4)CCC3)ccc2n1C1CCCCC1.
What is the InChIKey of (E)-3-[4-[[1-[[1-cyclohexyl-2-(1-methylpyrrol-2-yl)benzimidazole-5-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is AYICDACQBONIRV-SFQUDFHCSA-N. The full InChI is InChI=1S/C33H35N5O4/c1-37-20-5-9-28(37)30-35-26-21-23(13-16-27(26)38(30)25-7-3-2-4-8-25)31(41)36-33(18-6-19-33)32(42)34-24-14-10-22(11-15-24)12-17-29(39)40/h5,9-17,20-21,25H,2-4,6-8,18-19H2,1H3,(H,34,42)(H,36,41)(H,39,40)/b17-12+.
What are the key properties of (E)-3-[4-[[1-[[1-cyclohexyl-2-(1-methylpyrrol-2-yl)benzimidazole-5-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid?
(E)-3-[4-[[1-[[1-cyclohexyl-2-(1-methylpyrrol-2-yl)benzimidazole-5-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 565.67 g/mol, XLogP of 5.94, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[1-[[1-cyclohexyl-2-(1-methylpyrrol-2-yl)benzimidazole-5-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 46881986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).