(E)-3-[4-[[1-[[3-cyclopentyl-2-(6-methoxy-3-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid

C36H38N4O5 — CID 71455646

IUPAC(E)-3-[4-[[1-[[3-cyclopentyl-2-(6-methoxy-3-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid
SMILESCOc1ccc(-c2c(C3CCCC3)c3ccc(C(=O)NC4(C(=O)Nc5ccc(/C=C(\C)C(=O)O)cc5)CCC4)cc3n2C)cn1
InChIInChI=1S/C36H38N4O5/c1-22(34(42)43)19-23-9-13-27(14-10-23)38-35(44)36(17-6-18-36)39-33(41)25-11-15-28-29(20-25)40(2)32(31(28)24-7-4-5-8-24)26-12-16-30(45-3)37-21-26/h9-16,19-21,24H,4-8,17-18H2,1-3H3,(H,38,44)(H,39,41)(H,42,43)/b22-19+
InChIKeyJWAVMYXNGDKWOX-ZBJSNUHESA-N
MW606.72 g/mol
LogP6.69
Rot. Bonds9

About (E)-3-[4-[[1-[[3-cyclopentyl-2-(6-methoxy-3-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid

(E)-3-[4-[[1-[[3-cyclopentyl-2-(6-methoxy-3-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid (PubChem CID 71455646) has the molecular formula C36H38N4O5 and a molecular weight of 606.72 g/mol. Its IUPAC name is (E)-3-[4-[[1-[[3-cyclopentyl-2-(6-methoxy-3-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[1-[[3-cyclopentyl-2-(6-methoxy-3-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid
PubChem CID71455646
Molecular FormulaC36H38N4O5
Molecular Weight606.72 g/mol
Exact Mass606.28
IUPAC Name(E)-3-[4-[[1-[[3-cyclopentyl-2-(6-methoxy-3-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid
SMILESCOc1ccc(-c2c(C3CCCC3)c3ccc(C(=O)NC4(C(=O)Nc5ccc(/C=C(\C)C(=O)O)cc5)CCC4)cc3n2C)cn1
InChIInChI=1S/C36H38N4O5/c1-22(34(42)43)19-23-9-13-27(14-10-23)38-35(44)36(17-6-18-36)39-33(41)25-11-15-28-29(20-25)40(2)32(31(28)24-7-4-5-8-24)26-12-16-30(45-3)37-21-26/h9-16,19-21,24H,4-8,17-18H2,1-3H3,(H,38,44)(H,39,41)(H,42,43)/b22-19+
InChIKeyJWAVMYXNGDKWOX-ZBJSNUHESA-N
XLogP6.69
TPSA122.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.72
LogP ≤ 56.69
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-[[3-cyclopentyl-2-(6-methoxy-3-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[1-[[3-cyclopentyl-2-(6-methoxy-3-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[1-[[3-cyclopentyl-2-(6-methoxy-3-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid (CID 71455646) is (E)-3-[4-[[1-[[3-cyclopentyl-2-(6-methoxy-3-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[1-[[3-cyclopentyl-2-(6-methoxy-3-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[1-[[3-cyclopentyl-2-(6-methoxy-3-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid is COc1ccc(-c2c(C3CCCC3)c3ccc(C(=O)NC4(C(=O)Nc5ccc(/C=C(\C)C(=O)O)cc5)CCC4)cc3n2C)cn1.
What is the InChIKey of (E)-3-[4-[[1-[[3-cyclopentyl-2-(6-methoxy-3-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid?
The InChIKey is JWAVMYXNGDKWOX-ZBJSNUHESA-N. The full InChI is InChI=1S/C36H38N4O5/c1-22(34(42)43)19-23-9-13-27(14-10-23)38-35(44)36(17-6-18-36)39-33(41)25-11-15-28-29(20-25)40(2)32(31(28)24-7-4-5-8-24)26-12-16-30(45-3)37-21-26/h9-16,19-21,24H,4-8,17-18H2,1-3H3,(H,38,44)(H,39,41)(H,42,43)/b22-19+.
What are the key properties of (E)-3-[4-[[1-[[3-cyclopentyl-2-(6-methoxy-3-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid?
(E)-3-[4-[[1-[[3-cyclopentyl-2-(6-methoxy-3-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid has a molecular weight of 606.72 g/mol, XLogP of 6.69, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[1-[[3-cyclopentyl-2-(6-methoxy-3-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 71455646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).