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

C33H35N5O5 — CID 6479966

IUPAC(E)-3-[4-[[4-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]piperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(NC(=O)C2(NC(=O)c3ccc4c(c3)nc(-c3ccoc3)n4C3CCCCC3)CCNCC2)cc1
InChIInChI=1S/C33H35N5O5/c39-29(40)13-8-22-6-10-25(11-7-22)35-32(42)33(15-17-34-18-16-33)37-31(41)23-9-12-28-27(20-23)36-30(24-14-19-43-21-24)38(28)26-4-2-1-3-5-26/h6-14,19-21,26,34H,1-5,15-18H2,(H,35,42)(H,37,41)(H,39,40)/b13-8+
InChIKeyPBBGHPJSFSZOPR-MDWZMJQESA-N
MW581.67 g/mol
LogP5.39
Rot. Bonds8

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

(E)-3-[4-[[4-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]piperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid (PubChem CID 6479966) has the molecular formula C33H35N5O5 and a molecular weight of 581.67 g/mol. Its IUPAC name is (E)-3-[4-[[4-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]piperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[4-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]piperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid
PubChem CID6479966
Molecular FormulaC33H35N5O5
Molecular Weight581.67 g/mol
Exact Mass581.26
IUPAC Name(E)-3-[4-[[4-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]piperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(NC(=O)C2(NC(=O)c3ccc4c(c3)nc(-c3ccoc3)n4C3CCCCC3)CCNCC2)cc1
InChIInChI=1S/C33H35N5O5/c39-29(40)13-8-22-6-10-25(11-7-22)35-32(42)33(15-17-34-18-16-33)37-31(41)23-9-12-28-27(20-23)36-30(24-14-19-43-21-24)38(28)26-4-2-1-3-5-26/h6-14,19-21,26,34H,1-5,15-18H2,(H,35,42)(H,37,41)(H,39,40)/b13-8+
InChIKeyPBBGHPJSFSZOPR-MDWZMJQESA-N
XLogP5.39
TPSA138.49 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.67
LogP ≤ 55.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-[[4-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]piperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[4-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]piperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid (CID 6479966) is (E)-3-[4-[[4-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]piperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[4-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]piperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[4-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]piperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(NC(=O)C2(NC(=O)c3ccc4c(c3)nc(-c3ccoc3)n4C3CCCCC3)CCNCC2)cc1.
What is the InChIKey of (E)-3-[4-[[4-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]piperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is PBBGHPJSFSZOPR-MDWZMJQESA-N. The full InChI is InChI=1S/C33H35N5O5/c39-29(40)13-8-22-6-10-25(11-7-22)35-32(42)33(15-17-34-18-16-33)37-31(41)23-9-12-28-27(20-23)36-30(24-14-19-43-21-24)38(28)26-4-2-1-3-5-26/h6-14,19-21,26,34H,1-5,15-18H2,(H,35,42)(H,37,41)(H,39,40)/b13-8+.
What are the key properties of (E)-3-[4-[[4-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]piperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid?
(E)-3-[4-[[4-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]piperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 581.67 g/mol, XLogP of 5.39, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[4-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]piperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 6479966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).