(E)-3-[4-[[1-[[1-cyclohexyl-3-methyl-2-(1,3-thiazol-2-yl)indole-5-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid

C35H38N4O5S — CID 11570905

IUPAC(E)-3-[4-[[1-[[1-cyclohexyl-3-methyl-2-(1,3-thiazol-2-yl)indole-5-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid
SMILESCCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(c3)c(C)c(-c3nccs3)n4C3CCCCC3)CCC2)ccc1/C=C/C(=O)O
InChIInChI=1S/C35H38N4O5S/c1-3-44-29-21-25(13-10-23(29)12-15-30(40)41)37-34(43)35(16-7-17-35)38-32(42)24-11-14-28-27(20-24)22(2)31(33-36-18-19-45-33)39(28)26-8-5-4-6-9-26/h10-15,18-21,26H,3-9,16-17H2,1-2H3,(H,37,43)(H,38,42)(H,40,41)/b15-12+
InChIKeyRLLIRWDDINNYPL-NTCAYCPXSA-N
MW626.78 g/mol
LogP7.37
Rot. Bonds10

About (E)-3-[4-[[1-[[1-cyclohexyl-3-methyl-2-(1,3-thiazol-2-yl)indole-5-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid

(E)-3-[4-[[1-[[1-cyclohexyl-3-methyl-2-(1,3-thiazol-2-yl)indole-5-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid (PubChem CID 11570905) has the molecular formula C35H38N4O5S and a molecular weight of 626.78 g/mol. Its IUPAC name is (E)-3-[4-[[1-[[1-cyclohexyl-3-methyl-2-(1,3-thiazol-2-yl)indole-5-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[1-[[1-cyclohexyl-3-methyl-2-(1,3-thiazol-2-yl)indole-5-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid
PubChem CID11570905
Molecular FormulaC35H38N4O5S
Molecular Weight626.78 g/mol
Exact Mass626.26
IUPAC Name(E)-3-[4-[[1-[[1-cyclohexyl-3-methyl-2-(1,3-thiazol-2-yl)indole-5-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid
SMILESCCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(c3)c(C)c(-c3nccs3)n4C3CCCCC3)CCC2)ccc1/C=C/C(=O)O
InChIInChI=1S/C35H38N4O5S/c1-3-44-29-21-25(13-10-23(29)12-15-30(40)41)37-34(43)35(16-7-17-35)38-32(42)24-11-14-28-27(20-24)22(2)31(33-36-18-19-45-33)39(28)26-8-5-4-6-9-26/h10-15,18-21,26H,3-9,16-17H2,1-2H3,(H,37,43)(H,38,42)(H,40,41)/b15-12+
InChIKeyRLLIRWDDINNYPL-NTCAYCPXSA-N
XLogP7.37
TPSA122.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.78
LogP ≤ 57.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[4-[[1-[[1-cyclohexyl-3-methyl-2-(1,3-thiazol-2-yl)indole-5-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]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-[[1-[[1-cyclohexyl-3-methyl-2-(1,3-thiazol-2-yl)indole-5-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[1-[[1-cyclohexyl-3-methyl-2-(1,3-thiazol-2-yl)indole-5-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid (CID 11570905) is (E)-3-[4-[[1-[[1-cyclohexyl-3-methyl-2-(1,3-thiazol-2-yl)indole-5-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[1-[[1-cyclohexyl-3-methyl-2-(1,3-thiazol-2-yl)indole-5-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[1-[[1-cyclohexyl-3-methyl-2-(1,3-thiazol-2-yl)indole-5-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid is CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(c3)c(C)c(-c3nccs3)n4C3CCCCC3)CCC2)ccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[4-[[1-[[1-cyclohexyl-3-methyl-2-(1,3-thiazol-2-yl)indole-5-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid?
The InChIKey is RLLIRWDDINNYPL-NTCAYCPXSA-N. The full InChI is InChI=1S/C35H38N4O5S/c1-3-44-29-21-25(13-10-23(29)12-15-30(40)41)37-34(43)35(16-7-17-35)38-32(42)24-11-14-28-27(20-24)22(2)31(33-36-18-19-45-33)39(28)26-8-5-4-6-9-26/h10-15,18-21,26H,3-9,16-17H2,1-2H3,(H,37,43)(H,38,42)(H,40,41)/b15-12+.
What are the key properties of (E)-3-[4-[[1-[[1-cyclohexyl-3-methyl-2-(1,3-thiazol-2-yl)indole-5-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid?
(E)-3-[4-[[1-[[1-cyclohexyl-3-methyl-2-(1,3-thiazol-2-yl)indole-5-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid has a molecular weight of 626.78 g/mol, XLogP of 7.37, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[1-[[1-cyclohexyl-3-methyl-2-(1,3-thiazol-2-yl)indole-5-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 11570905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).