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

C36H40N6O5S — CID 71450306

IUPAC(E)-3-[4-[[4-[[2-(2-acetamido-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid
SMILESCC(=O)Nc1nc(-c2c(C3CCCC3)c3ccc(C(=O)NC4(C(=O)Nc5ccc(/C=C/C(=O)O)cc5)CCN(C)CC4)cc3n2C)cs1
InChIInChI=1S/C36H40N6O5S/c1-22(43)37-35-39-28(21-48-35)32-31(24-6-4-5-7-24)27-14-11-25(20-29(27)42(32)3)33(46)40-36(16-18-41(2)19-17-36)34(47)38-26-12-8-23(9-13-26)10-15-30(44)45/h8-15,20-21,24H,4-7,16-19H2,1-3H3,(H,38,47)(H,40,46)(H,44,45)(H,37,39,43)/b15-10+
InChIKeyHJVWPGXDKUUTMY-XNTDXEJSSA-N
MW668.82 g/mol
LogP5.85
Rot. Bonds9

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

(E)-3-[4-[[4-[[2-(2-acetamido-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid (PubChem CID 71450306) has the molecular formula C36H40N6O5S and a molecular weight of 668.82 g/mol. Its IUPAC name is (E)-3-[4-[[4-[[2-(2-acetamido-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[4-[[2-(2-acetamido-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid
PubChem CID71450306
Molecular FormulaC36H40N6O5S
Molecular Weight668.82 g/mol
Exact Mass668.28
IUPAC Name(E)-3-[4-[[4-[[2-(2-acetamido-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid
SMILESCC(=O)Nc1nc(-c2c(C3CCCC3)c3ccc(C(=O)NC4(C(=O)Nc5ccc(/C=C/C(=O)O)cc5)CCN(C)CC4)cc3n2C)cs1
InChIInChI=1S/C36H40N6O5S/c1-22(43)37-35-39-28(21-48-35)32-31(24-6-4-5-7-24)27-14-11-25(20-29(27)42(32)3)33(46)40-36(16-18-41(2)19-17-36)34(47)38-26-12-8-23(9-13-26)10-15-30(44)45/h8-15,20-21,24H,4-7,16-19H2,1-3H3,(H,38,47)(H,40,46)(H,44,45)(H,37,39,43)/b15-10+
InChIKeyHJVWPGXDKUUTMY-XNTDXEJSSA-N
XLogP5.85
TPSA145.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.82
LogP ≤ 55.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-[[4-[[2-(2-acetamido-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[4-[[2-(2-acetamido-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[4-[[2-(2-acetamido-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid (CID 71450306) is (E)-3-[4-[[4-[[2-(2-acetamido-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[4-[[2-(2-acetamido-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[4-[[2-(2-acetamido-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid is CC(=O)Nc1nc(-c2c(C3CCCC3)c3ccc(C(=O)NC4(C(=O)Nc5ccc(/C=C/C(=O)O)cc5)CCN(C)CC4)cc3n2C)cs1.
What is the InChIKey of (E)-3-[4-[[4-[[2-(2-acetamido-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is HJVWPGXDKUUTMY-XNTDXEJSSA-N. The full InChI is InChI=1S/C36H40N6O5S/c1-22(43)37-35-39-28(21-48-35)32-31(24-6-4-5-7-24)27-14-11-25(20-29(27)42(32)3)33(46)40-36(16-18-41(2)19-17-36)34(47)38-26-12-8-23(9-13-26)10-15-30(44)45/h8-15,20-21,24H,4-7,16-19H2,1-3H3,(H,38,47)(H,40,46)(H,44,45)(H,37,39,43)/b15-10+.
What are the key properties of (E)-3-[4-[[4-[[2-(2-acetamido-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid?
(E)-3-[4-[[4-[[2-(2-acetamido-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 668.82 g/mol, XLogP of 5.85, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[4-[[2-(2-acetamido-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 71450306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).