(E)-3-[4-[[1-[[3-cyclopentyl-1-methyl-2-(1,3-thiazol-2-yl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid

C34H36N4O5S — CID 11650215

IUPAC(E)-3-[4-[[1-[[3-cyclopentyl-1-methyl-2-(1,3-thiazol-2-yl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid
SMILESCCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5nccs5)n(C)c4c3)CCC2)ccc1/C=C/C(=O)O
InChIInChI=1S/C34H36N4O5S/c1-3-43-27-20-24(12-9-21(27)11-14-28(39)40)36-33(42)34(15-6-16-34)37-31(41)23-10-13-25-26(19-23)38(2)30(32-35-17-18-44-32)29(25)22-7-4-5-8-22/h9-14,17-20,22H,3-8,15-16H2,1-2H3,(H,36,42)(H,37,41)(H,39,40)/b14-11+
InChIKeyBILZQVPFNQRLKR-SDNWHVSQSA-N
MW612.75 g/mol
LogP6.75
Rot. Bonds10

About (E)-3-[4-[[1-[[3-cyclopentyl-1-methyl-2-(1,3-thiazol-2-yl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid

(E)-3-[4-[[1-[[3-cyclopentyl-1-methyl-2-(1,3-thiazol-2-yl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid (PubChem CID 11650215) has the molecular formula C34H36N4O5S and a molecular weight of 612.75 g/mol. Its IUPAC name is (E)-3-[4-[[1-[[3-cyclopentyl-1-methyl-2-(1,3-thiazol-2-yl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[1-[[3-cyclopentyl-1-methyl-2-(1,3-thiazol-2-yl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid
PubChem CID11650215
Molecular FormulaC34H36N4O5S
Molecular Weight612.75 g/mol
Exact Mass612.24
IUPAC Name(E)-3-[4-[[1-[[3-cyclopentyl-1-methyl-2-(1,3-thiazol-2-yl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid
SMILESCCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5nccs5)n(C)c4c3)CCC2)ccc1/C=C/C(=O)O
InChIInChI=1S/C34H36N4O5S/c1-3-43-27-20-24(12-9-21(27)11-14-28(39)40)36-33(42)34(15-6-16-34)37-31(41)23-10-13-25-26(19-23)38(2)30(32-35-17-18-44-32)29(25)22-7-4-5-8-22/h9-14,17-20,22H,3-8,15-16H2,1-2H3,(H,36,42)(H,37,41)(H,39,40)/b14-11+
InChIKeyBILZQVPFNQRLKR-SDNWHVSQSA-N
XLogP6.75
TPSA122.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.75
LogP ≤ 56.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[[1-[[3-cyclopentyl-1-methyl-2-(1,3-thiazol-2-yl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[1-[[3-cyclopentyl-1-methyl-2-(1,3-thiazol-2-yl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[1-[[3-cyclopentyl-1-methyl-2-(1,3-thiazol-2-yl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid (CID 11650215) is (E)-3-[4-[[1-[[3-cyclopentyl-1-methyl-2-(1,3-thiazol-2-yl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[1-[[3-cyclopentyl-1-methyl-2-(1,3-thiazol-2-yl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[1-[[3-cyclopentyl-1-methyl-2-(1,3-thiazol-2-yl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid is CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5nccs5)n(C)c4c3)CCC2)ccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[4-[[1-[[3-cyclopentyl-1-methyl-2-(1,3-thiazol-2-yl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid?
The InChIKey is BILZQVPFNQRLKR-SDNWHVSQSA-N. The full InChI is InChI=1S/C34H36N4O5S/c1-3-43-27-20-24(12-9-21(27)11-14-28(39)40)36-33(42)34(15-6-16-34)37-31(41)23-10-13-25-26(19-23)38(2)30(32-35-17-18-44-32)29(25)22-7-4-5-8-22/h9-14,17-20,22H,3-8,15-16H2,1-2H3,(H,36,42)(H,37,41)(H,39,40)/b14-11+.
What are the key properties of (E)-3-[4-[[1-[[3-cyclopentyl-1-methyl-2-(1,3-thiazol-2-yl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid?
(E)-3-[4-[[1-[[3-cyclopentyl-1-methyl-2-(1,3-thiazol-2-yl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid has a molecular weight of 612.75 g/mol, XLogP of 6.75, 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-[[3-cyclopentyl-1-methyl-2-(1,3-thiazol-2-yl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 11650215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).