(E)-3-[2-[1-[[3-cyclopentyl-2-(2-methoxy-4-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid

C37H39N5O4 — CID 58111298

IUPAC(E)-3-[2-[1-[[3-cyclopentyl-2-(2-methoxy-4-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid
SMILESCOc1cc(-c2c(C3CCCC3)c3ccc(C(=O)NC4(c5nc6ccc(/C=C(\C)C(=O)O)cc6n5C)CCC4)cc3n2C)ccn1
InChIInChI=1S/C37H39N5O4/c1-22(35(44)45)18-23-10-13-28-30(19-23)42(3)36(39-28)37(15-7-16-37)40-34(43)26-11-12-27-29(20-26)41(2)33(32(27)24-8-5-6-9-24)25-14-17-38-31(21-25)46-4/h10-14,17-21,24H,5-9,15-16H2,1-4H3,(H,40,43)(H,44,45)/b22-18+
InChIKeyYMSBSCJKRMJLFC-RELWKKBWSA-N
MW617.75 g/mol
LogP7.09
Rot. Bonds8

About (E)-3-[2-[1-[[3-cyclopentyl-2-(2-methoxy-4-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid

(E)-3-[2-[1-[[3-cyclopentyl-2-(2-methoxy-4-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid (PubChem CID 58111298) has the molecular formula C37H39N5O4 and a molecular weight of 617.75 g/mol. Its IUPAC name is (E)-3-[2-[1-[[3-cyclopentyl-2-(2-methoxy-4-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[1-[[3-cyclopentyl-2-(2-methoxy-4-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid
PubChem CID58111298
Molecular FormulaC37H39N5O4
Molecular Weight617.75 g/mol
Exact Mass617.30
IUPAC Name(E)-3-[2-[1-[[3-cyclopentyl-2-(2-methoxy-4-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid
SMILESCOc1cc(-c2c(C3CCCC3)c3ccc(C(=O)NC4(c5nc6ccc(/C=C(\C)C(=O)O)cc6n5C)CCC4)cc3n2C)ccn1
InChIInChI=1S/C37H39N5O4/c1-22(35(44)45)18-23-10-13-28-30(19-23)42(3)36(39-28)37(15-7-16-37)40-34(43)26-11-12-27-29(20-26)41(2)33(32(27)24-8-5-6-9-24)25-14-17-38-31(21-25)46-4/h10-14,17-21,24H,5-9,15-16H2,1-4H3,(H,40,43)(H,44,45)/b22-18+
InChIKeyYMSBSCJKRMJLFC-RELWKKBWSA-N
XLogP7.09
TPSA111.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.75
LogP ≤ 57.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-3-[2-[1-[[3-cyclopentyl-2-(2-methoxy-4-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[1-[[3-cyclopentyl-2-(2-methoxy-4-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-[2-[1-[[3-cyclopentyl-2-(2-methoxy-4-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid (CID 58111298) is (E)-3-[2-[1-[[3-cyclopentyl-2-(2-methoxy-4-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[1-[[3-cyclopentyl-2-(2-methoxy-4-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[1-[[3-cyclopentyl-2-(2-methoxy-4-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid is COc1cc(-c2c(C3CCCC3)c3ccc(C(=O)NC4(c5nc6ccc(/C=C(\C)C(=O)O)cc6n5C)CCC4)cc3n2C)ccn1.
What is the InChIKey of (E)-3-[2-[1-[[3-cyclopentyl-2-(2-methoxy-4-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid?
The InChIKey is YMSBSCJKRMJLFC-RELWKKBWSA-N. The full InChI is InChI=1S/C37H39N5O4/c1-22(35(44)45)18-23-10-13-28-30(19-23)42(3)36(39-28)37(15-7-16-37)40-34(43)26-11-12-27-29(20-26)41(2)33(32(27)24-8-5-6-9-24)25-14-17-38-31(21-25)46-4/h10-14,17-21,24H,5-9,15-16H2,1-4H3,(H,40,43)(H,44,45)/b22-18+.
What are the key properties of (E)-3-[2-[1-[[3-cyclopentyl-2-(2-methoxy-4-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid?
(E)-3-[2-[1-[[3-cyclopentyl-2-(2-methoxy-4-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid has a molecular weight of 617.75 g/mol, XLogP of 7.09, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[1-[[3-cyclopentyl-2-(2-methoxy-4-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 58111298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).