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

C36H42N6O4S — CID 71452122

IUPAC(E)-3-[4-[[4-[[3-cyclopentyl-2-[2-(dimethylamino)-1,3-thiazol-4-yl]-1-methylindole-6-carbonyl]amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid
SMILESCN1CCC(NC(=O)c2ccc3c(C4CCCC4)c(-c4csc(N(C)C)n4)n(C)c3c2)(C(=O)Nc2ccc(/C=C/C(=O)O)cc2)CC1
InChIInChI=1S/C36H42N6O4S/c1-40(2)35-38-28(22-47-35)32-31(24-7-5-6-8-24)27-15-12-25(21-29(27)42(32)4)33(45)39-36(17-19-41(3)20-18-36)34(46)37-26-13-9-23(10-14-26)11-16-30(43)44/h9-16,21-22,24H,5-8,17-20H2,1-4H3,(H,37,46)(H,39,45)(H,43,44)/b16-11+
InChIKeyXWJNWSQOYVEGOC-LFIBNONCSA-N
MW654.84 g/mol
LogP5.96
Rot. Bonds9

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

(E)-3-[4-[[4-[[3-cyclopentyl-2-[2-(dimethylamino)-1,3-thiazol-4-yl]-1-methylindole-6-carbonyl]amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid (PubChem CID 71452122) has the molecular formula C36H42N6O4S and a molecular weight of 654.84 g/mol. Its IUPAC name is (E)-3-[4-[[4-[[3-cyclopentyl-2-[2-(dimethylamino)-1,3-thiazol-4-yl]-1-methylindole-6-carbonyl]amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[4-[[3-cyclopentyl-2-[2-(dimethylamino)-1,3-thiazol-4-yl]-1-methylindole-6-carbonyl]amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid
PubChem CID71452122
Molecular FormulaC36H42N6O4S
Molecular Weight654.84 g/mol
Exact Mass654.30
IUPAC Name(E)-3-[4-[[4-[[3-cyclopentyl-2-[2-(dimethylamino)-1,3-thiazol-4-yl]-1-methylindole-6-carbonyl]amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid
SMILESCN1CCC(NC(=O)c2ccc3c(C4CCCC4)c(-c4csc(N(C)C)n4)n(C)c3c2)(C(=O)Nc2ccc(/C=C/C(=O)O)cc2)CC1
InChIInChI=1S/C36H42N6O4S/c1-40(2)35-38-28(22-47-35)32-31(24-7-5-6-8-24)27-15-12-25(21-29(27)42(32)4)33(45)39-36(17-19-41(3)20-18-36)34(46)37-26-13-9-23(10-14-26)11-16-30(43)44/h9-16,21-22,24H,5-8,17-20H2,1-4H3,(H,37,46)(H,39,45)(H,43,44)/b16-11+
InChIKeyXWJNWSQOYVEGOC-LFIBNONCSA-N
XLogP5.96
TPSA119.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.84
LogP ≤ 55.96
H-Bond Donors ≤ 53
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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[4-[[3-cyclopentyl-2-[2-(dimethylamino)-1,3-thiazol-4-yl]-1-methylindole-6-carbonyl]amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[4-[[3-cyclopentyl-2-[2-(dimethylamino)-1,3-thiazol-4-yl]-1-methylindole-6-carbonyl]amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid (CID 71452122) is (E)-3-[4-[[4-[[3-cyclopentyl-2-[2-(dimethylamino)-1,3-thiazol-4-yl]-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-[[3-cyclopentyl-2-[2-(dimethylamino)-1,3-thiazol-4-yl]-1-methylindole-6-carbonyl]amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[4-[[3-cyclopentyl-2-[2-(dimethylamino)-1,3-thiazol-4-yl]-1-methylindole-6-carbonyl]amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid is CN1CCC(NC(=O)c2ccc3c(C4CCCC4)c(-c4csc(N(C)C)n4)n(C)c3c2)(C(=O)Nc2ccc(/C=C/C(=O)O)cc2)CC1.
What is the InChIKey of (E)-3-[4-[[4-[[3-cyclopentyl-2-[2-(dimethylamino)-1,3-thiazol-4-yl]-1-methylindole-6-carbonyl]amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is XWJNWSQOYVEGOC-LFIBNONCSA-N. The full InChI is InChI=1S/C36H42N6O4S/c1-40(2)35-38-28(22-47-35)32-31(24-7-5-6-8-24)27-15-12-25(21-29(27)42(32)4)33(45)39-36(17-19-41(3)20-18-36)34(46)37-26-13-9-23(10-14-26)11-16-30(43)44/h9-16,21-22,24H,5-8,17-20H2,1-4H3,(H,37,46)(H,39,45)(H,43,44)/b16-11+.
What are the key properties of (E)-3-[4-[[4-[[3-cyclopentyl-2-[2-(dimethylamino)-1,3-thiazol-4-yl]-1-methylindole-6-carbonyl]amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid?
(E)-3-[4-[[4-[[3-cyclopentyl-2-[2-(dimethylamino)-1,3-thiazol-4-yl]-1-methylindole-6-carbonyl]amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 654.84 g/mol, XLogP of 5.96, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[4-[[3-cyclopentyl-2-[2-(dimethylamino)-1,3-thiazol-4-yl]-1-methylindole-6-carbonyl]amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 71452122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).