(E)-3-[4-[[2-[[3-cyclohexyl-1-methyl-2-(1,3-thiazol-2-yl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid

C32H34N4O4S — CID 54586631

IUPAC(E)-3-[4-[[2-[[3-cyclohexyl-1-methyl-2-(1,3-thiazol-2-yl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid
SMILESCn1c(-c2nccs2)c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)C(=O)Nc3ccc(/C=C/C(=O)O)cc3)cc21
InChIInChI=1S/C32H34N4O4S/c1-32(2,31(40)34-23-13-9-20(10-14-23)11-16-26(37)38)35-29(39)22-12-15-24-25(19-22)36(3)28(30-33-17-18-41-30)27(24)21-7-5-4-6-8-21/h9-19,21H,4-8H2,1-3H3,(H,34,40)(H,35,39)(H,37,38)/b16-11+
InChIKeyWHUWIKZMRDZOBV-LFIBNONCSA-N
MW570.72 g/mol
LogP6.59
Rot. Bonds8

About (E)-3-[4-[[2-[[3-cyclohexyl-1-methyl-2-(1,3-thiazol-2-yl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid

(E)-3-[4-[[2-[[3-cyclohexyl-1-methyl-2-(1,3-thiazol-2-yl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid (PubChem CID 54586631) has the molecular formula C32H34N4O4S and a molecular weight of 570.72 g/mol. Its IUPAC name is (E)-3-[4-[[2-[[3-cyclohexyl-1-methyl-2-(1,3-thiazol-2-yl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[2-[[3-cyclohexyl-1-methyl-2-(1,3-thiazol-2-yl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid
PubChem CID54586631
Molecular FormulaC32H34N4O4S
Molecular Weight570.72 g/mol
Exact Mass570.23
IUPAC Name(E)-3-[4-[[2-[[3-cyclohexyl-1-methyl-2-(1,3-thiazol-2-yl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid
SMILESCn1c(-c2nccs2)c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)C(=O)Nc3ccc(/C=C/C(=O)O)cc3)cc21
InChIInChI=1S/C32H34N4O4S/c1-32(2,31(40)34-23-13-9-20(10-14-23)11-16-26(37)38)35-29(39)22-12-15-24-25(19-22)36(3)28(30-33-17-18-41-30)27(24)21-7-5-4-6-8-21/h9-19,21H,4-8H2,1-3H3,(H,34,40)(H,35,39)(H,37,38)/b16-11+
InChIKeyWHUWIKZMRDZOBV-LFIBNONCSA-N
XLogP6.59
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.72
LogP ≤ 56.59
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-[[2-[[3-cyclohexyl-1-methyl-2-(1,3-thiazol-2-yl)indole-6-carbonyl]amino]-2-methylpropanoyl]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-[[2-[[3-cyclohexyl-1-methyl-2-(1,3-thiazol-2-yl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[2-[[3-cyclohexyl-1-methyl-2-(1,3-thiazol-2-yl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid (CID 54586631) is (E)-3-[4-[[2-[[3-cyclohexyl-1-methyl-2-(1,3-thiazol-2-yl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[2-[[3-cyclohexyl-1-methyl-2-(1,3-thiazol-2-yl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[2-[[3-cyclohexyl-1-methyl-2-(1,3-thiazol-2-yl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid is Cn1c(-c2nccs2)c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)C(=O)Nc3ccc(/C=C/C(=O)O)cc3)cc21.
What is the InChIKey of (E)-3-[4-[[2-[[3-cyclohexyl-1-methyl-2-(1,3-thiazol-2-yl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is WHUWIKZMRDZOBV-LFIBNONCSA-N. The full InChI is InChI=1S/C32H34N4O4S/c1-32(2,31(40)34-23-13-9-20(10-14-23)11-16-26(37)38)35-29(39)22-12-15-24-25(19-22)36(3)28(30-33-17-18-41-30)27(24)21-7-5-4-6-8-21/h9-19,21H,4-8H2,1-3H3,(H,34,40)(H,35,39)(H,37,38)/b16-11+.
What are the key properties of (E)-3-[4-[[2-[[3-cyclohexyl-1-methyl-2-(1,3-thiazol-2-yl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid?
(E)-3-[4-[[2-[[3-cyclohexyl-1-methyl-2-(1,3-thiazol-2-yl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 570.72 g/mol, XLogP of 6.59, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[2-[[3-cyclohexyl-1-methyl-2-(1,3-thiazol-2-yl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 54586631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).