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

C35H37N5O5S — CID 71459265

IUPAC(E)-3-[4-[[1-[[2-(2-acetamido-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid
SMILESCC(=O)Nc1nc(-c2c(C3CCCC3)c3ccc(C(=O)NC4(C(=O)Nc5ccc(/C=C(\C)C(=O)O)cc5)CCC4)cc3n2C)cs1
InChIInChI=1S/C35H37N5O5S/c1-20(32(43)44)17-22-9-12-25(13-10-22)37-33(45)35(15-6-16-35)39-31(42)24-11-14-26-28(18-24)40(3)30(29(26)23-7-4-5-8-23)27-19-46-34(38-27)36-21(2)41/h9-14,17-19,23H,4-8,15-16H2,1-3H3,(H,37,45)(H,39,42)(H,43,44)(H,36,38,41)/b20-17+
InChIKeyWTMOTYRLZXNXKA-LVZFUZTISA-N
MW639.78 g/mol
LogP6.70
Rot. Bonds9

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

(E)-3-[4-[[1-[[2-(2-acetamido-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid (PubChem CID 71459265) has the molecular formula C35H37N5O5S and a molecular weight of 639.78 g/mol. Its IUPAC name is (E)-3-[4-[[1-[[2-(2-acetamido-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[1-[[2-(2-acetamido-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid
PubChem CID71459265
Molecular FormulaC35H37N5O5S
Molecular Weight639.78 g/mol
Exact Mass639.25
IUPAC Name(E)-3-[4-[[1-[[2-(2-acetamido-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid
SMILESCC(=O)Nc1nc(-c2c(C3CCCC3)c3ccc(C(=O)NC4(C(=O)Nc5ccc(/C=C(\C)C(=O)O)cc5)CCC4)cc3n2C)cs1
InChIInChI=1S/C35H37N5O5S/c1-20(32(43)44)17-22-9-12-25(13-10-22)37-33(45)35(15-6-16-35)39-31(42)24-11-14-26-28(18-24)40(3)30(29(26)23-7-4-5-8-23)27-19-46-34(38-27)36-21(2)41/h9-14,17-19,23H,4-8,15-16H2,1-3H3,(H,37,45)(H,39,42)(H,43,44)(H,36,38,41)/b20-17+
InChIKeyWTMOTYRLZXNXKA-LVZFUZTISA-N
XLogP6.70
TPSA142.42 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.78
LogP ≤ 56.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-[[2-(2-acetamido-1,3-thiazol-4-yl)-3-cyclopentyl-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-[[2-(2-acetamido-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[1-[[2-(2-acetamido-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid (CID 71459265) is (E)-3-[4-[[1-[[2-(2-acetamido-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[1-[[2-(2-acetamido-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[1-[[2-(2-acetamido-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid is CC(=O)Nc1nc(-c2c(C3CCCC3)c3ccc(C(=O)NC4(C(=O)Nc5ccc(/C=C(\C)C(=O)O)cc5)CCC4)cc3n2C)cs1.
What is the InChIKey of (E)-3-[4-[[1-[[2-(2-acetamido-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid?
The InChIKey is WTMOTYRLZXNXKA-LVZFUZTISA-N. The full InChI is InChI=1S/C35H37N5O5S/c1-20(32(43)44)17-22-9-12-25(13-10-22)37-33(45)35(15-6-16-35)39-31(42)24-11-14-26-28(18-24)40(3)30(29(26)23-7-4-5-8-23)27-19-46-34(38-27)36-21(2)41/h9-14,17-19,23H,4-8,15-16H2,1-3H3,(H,37,45)(H,39,42)(H,43,44)(H,36,38,41)/b20-17+.
What are the key properties of (E)-3-[4-[[1-[[2-(2-acetamido-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid?
(E)-3-[4-[[1-[[2-(2-acetamido-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid has a molecular weight of 639.78 g/mol, XLogP of 6.70, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[1-[[2-(2-acetamido-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 71459265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).