(E)-3-[4-[[1-[[3-cyclopentyl-1-methyl-2-(2-methyl-1,3-thiazol-4-yl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid

C34H36N4O4S — CID 71452068

IUPAC(E)-3-[4-[[1-[[3-cyclopentyl-1-methyl-2-(2-methyl-1,3-thiazol-4-yl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid
SMILESC/C(=C\c1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5csc(C)n5)n(C)c4c3)CCC2)cc1)C(=O)O
InChIInChI=1S/C34H36N4O4S/c1-20(32(40)41)17-22-9-12-25(13-10-22)36-33(42)34(15-6-16-34)37-31(39)24-11-14-26-28(18-24)38(3)30(27-19-43-21(2)35-27)29(26)23-7-4-5-8-23/h9-14,17-19,23H,4-8,15-16H2,1-3H3,(H,36,42)(H,37,39)(H,40,41)/b20-17+
InChIKeyCGKWBVJEBUIXPQ-LVZFUZTISA-N
MW596.75 g/mol
LogP7.05
Rot. Bonds8

About (E)-3-[4-[[1-[[3-cyclopentyl-1-methyl-2-(2-methyl-1,3-thiazol-4-yl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid

(E)-3-[4-[[1-[[3-cyclopentyl-1-methyl-2-(2-methyl-1,3-thiazol-4-yl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid (PubChem CID 71452068) has the molecular formula C34H36N4O4S and a molecular weight of 596.75 g/mol. Its IUPAC name is (E)-3-[4-[[1-[[3-cyclopentyl-1-methyl-2-(2-methyl-1,3-thiazol-4-yl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[1-[[3-cyclopentyl-1-methyl-2-(2-methyl-1,3-thiazol-4-yl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid
PubChem CID71452068
Molecular FormulaC34H36N4O4S
Molecular Weight596.75 g/mol
Exact Mass596.25
IUPAC Name(E)-3-[4-[[1-[[3-cyclopentyl-1-methyl-2-(2-methyl-1,3-thiazol-4-yl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid
SMILESC/C(=C\c1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5csc(C)n5)n(C)c4c3)CCC2)cc1)C(=O)O
InChIInChI=1S/C34H36N4O4S/c1-20(32(40)41)17-22-9-12-25(13-10-22)36-33(42)34(15-6-16-34)37-31(39)24-11-14-26-28(18-24)38(3)30(27-19-43-21(2)35-27)29(26)23-7-4-5-8-23/h9-14,17-19,23H,4-8,15-16H2,1-3H3,(H,36,42)(H,37,39)(H,40,41)/b20-17+
InChIKeyCGKWBVJEBUIXPQ-LVZFUZTISA-N
XLogP7.05
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.75
LogP ≤ 57.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[4-[[1-[[3-cyclopentyl-1-methyl-2-(2-methyl-1,3-thiazol-4-yl)indole-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-1-methyl-2-(2-methyl-1,3-thiazol-4-yl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[1-[[3-cyclopentyl-1-methyl-2-(2-methyl-1,3-thiazol-4-yl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid (CID 71452068) is (E)-3-[4-[[1-[[3-cyclopentyl-1-methyl-2-(2-methyl-1,3-thiazol-4-yl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[1-[[3-cyclopentyl-1-methyl-2-(2-methyl-1,3-thiazol-4-yl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[1-[[3-cyclopentyl-1-methyl-2-(2-methyl-1,3-thiazol-4-yl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid is C/C(=C\c1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5csc(C)n5)n(C)c4c3)CCC2)cc1)C(=O)O.
What is the InChIKey of (E)-3-[4-[[1-[[3-cyclopentyl-1-methyl-2-(2-methyl-1,3-thiazol-4-yl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid?
The InChIKey is CGKWBVJEBUIXPQ-LVZFUZTISA-N. The full InChI is InChI=1S/C34H36N4O4S/c1-20(32(40)41)17-22-9-12-25(13-10-22)36-33(42)34(15-6-16-34)37-31(39)24-11-14-26-28(18-24)38(3)30(27-19-43-21(2)35-27)29(26)23-7-4-5-8-23/h9-14,17-19,23H,4-8,15-16H2,1-3H3,(H,36,42)(H,37,39)(H,40,41)/b20-17+.
What are the key properties of (E)-3-[4-[[1-[[3-cyclopentyl-1-methyl-2-(2-methyl-1,3-thiazol-4-yl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid?
(E)-3-[4-[[1-[[3-cyclopentyl-1-methyl-2-(2-methyl-1,3-thiazol-4-yl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid has a molecular weight of 596.75 g/mol, XLogP of 7.05, 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-[[3-cyclopentyl-1-methyl-2-(2-methyl-1,3-thiazol-4-yl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 71452068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).