(E)-3-[4-[[4-[(3-cyclopentyl-1-methyl-2-thiophen-3-ylindole-6-carbonyl)amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid

C35H38N4O4S — CID 71450303

IUPAC(E)-3-[4-[[4-[(3-cyclopentyl-1-methyl-2-thiophen-3-ylindole-6-carbonyl)amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid
SMILESCN1CCC(NC(=O)c2ccc3c(C4CCCC4)c(-c4ccsc4)n(C)c3c2)(C(=O)Nc2ccc(/C=C/C(=O)O)cc2)CC1
InChIInChI=1S/C35H38N4O4S/c1-38-18-16-35(17-19-38,34(43)36-27-11-7-23(8-12-27)9-14-30(40)41)37-33(42)25-10-13-28-29(21-25)39(2)32(26-15-20-44-22-26)31(28)24-5-3-4-6-24/h7-15,20-22,24H,3-6,16-19H2,1-2H3,(H,36,43)(H,37,42)(H,40,41)/b14-9+
InChIKeyGHTGDJMGVZIOQJ-NTEUORMPSA-N
MW610.78 g/mol
LogP6.50
Rot. Bonds8

About (E)-3-[4-[[4-[(3-cyclopentyl-1-methyl-2-thiophen-3-ylindole-6-carbonyl)amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid

(E)-3-[4-[[4-[(3-cyclopentyl-1-methyl-2-thiophen-3-ylindole-6-carbonyl)amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid (PubChem CID 71450303) has the molecular formula C35H38N4O4S and a molecular weight of 610.78 g/mol. Its IUPAC name is (E)-3-[4-[[4-[(3-cyclopentyl-1-methyl-2-thiophen-3-ylindole-6-carbonyl)amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[4-[(3-cyclopentyl-1-methyl-2-thiophen-3-ylindole-6-carbonyl)amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid
PubChem CID71450303
Molecular FormulaC35H38N4O4S
Molecular Weight610.78 g/mol
Exact Mass610.26
IUPAC Name(E)-3-[4-[[4-[(3-cyclopentyl-1-methyl-2-thiophen-3-ylindole-6-carbonyl)amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid
SMILESCN1CCC(NC(=O)c2ccc3c(C4CCCC4)c(-c4ccsc4)n(C)c3c2)(C(=O)Nc2ccc(/C=C/C(=O)O)cc2)CC1
InChIInChI=1S/C35H38N4O4S/c1-38-18-16-35(17-19-38,34(43)36-27-11-7-23(8-12-27)9-14-30(40)41)37-33(42)25-10-13-28-29(21-25)39(2)32(26-15-20-44-22-26)31(28)24-5-3-4-6-24/h7-15,20-22,24H,3-6,16-19H2,1-2H3,(H,36,43)(H,37,42)(H,40,41)/b14-9+
InChIKeyGHTGDJMGVZIOQJ-NTEUORMPSA-N
XLogP6.50
TPSA103.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.78
LogP ≤ 56.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-1-methyl-2-thiophen-3-ylindole-6-carbonyl)amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[4-[(3-cyclopentyl-1-methyl-2-thiophen-3-ylindole-6-carbonyl)amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid (CID 71450303) is (E)-3-[4-[[4-[(3-cyclopentyl-1-methyl-2-thiophen-3-ylindole-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-1-methyl-2-thiophen-3-ylindole-6-carbonyl)amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[4-[(3-cyclopentyl-1-methyl-2-thiophen-3-ylindole-6-carbonyl)amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid is CN1CCC(NC(=O)c2ccc3c(C4CCCC4)c(-c4ccsc4)n(C)c3c2)(C(=O)Nc2ccc(/C=C/C(=O)O)cc2)CC1.
What is the InChIKey of (E)-3-[4-[[4-[(3-cyclopentyl-1-methyl-2-thiophen-3-ylindole-6-carbonyl)amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is GHTGDJMGVZIOQJ-NTEUORMPSA-N. The full InChI is InChI=1S/C35H38N4O4S/c1-38-18-16-35(17-19-38,34(43)36-27-11-7-23(8-12-27)9-14-30(40)41)37-33(42)25-10-13-28-29(21-25)39(2)32(26-15-20-44-22-26)31(28)24-5-3-4-6-24/h7-15,20-22,24H,3-6,16-19H2,1-2H3,(H,36,43)(H,37,42)(H,40,41)/b14-9+.
What are the key properties of (E)-3-[4-[[4-[(3-cyclopentyl-1-methyl-2-thiophen-3-ylindole-6-carbonyl)amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid?
(E)-3-[4-[[4-[(3-cyclopentyl-1-methyl-2-thiophen-3-ylindole-6-carbonyl)amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 610.78 g/mol, XLogP of 6.50, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[4-[(3-cyclopentyl-1-methyl-2-thiophen-3-ylindole-6-carbonyl)amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 71450303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).