(2E,3E)-4-[[(Z)-3-amino-2-[5-[(E,1E)-1-(1-methylpyrrolidin-2-ylidene)pent-2-enyl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-N-[2-(cyclopentylamino)ethyl]-2-ethylidene-5,6-dimethylocta-3,5-dienamide

C35H52N6O2S — CID 170635930

IUPAC(2E,3E)-4-[[(Z)-3-amino-2-[5-[(E,1E)-1-(1-methylpyrrolidin-2-ylidene)pent-2-enyl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-N-[2-(cyclopentylamino)ethyl]-2-ethylidene-5,6-dimethylocta-3,5-dienamide
SMILESC/C=C(\C=C(\NC(=O)/C(=C/N)c1ncc(C(/C=C/CC)=C2\CCCN2C)s1)C(C)=C(C)CC)C(=O)NCCNC1CCCC1
InChIInChI=1S/C35H52N6O2S/c1-7-10-16-28(31-17-13-20-41(31)6)32-23-39-35(44-32)29(22-36)34(43)40-30(25(5)24(4)8-2)21-26(9-3)33(42)38-19-18-37-27-14-11-12-15-27/h9-10,16,21-23,27,37H,7-8,11-15,17-20,36H2,1-6H3,(H,38,42)(H,40,43)/b16-10+,25-24?,26-9+,29-22-,30-21+,31-28+
InChIKeyYUUVBXBNSIKUSD-WMUGTVMYSA-N
MW620.91 g/mol
LogP6.19
Rot. Bonds14

About (2E,3E)-4-[[(Z)-3-amino-2-[5-[(E,1E)-1-(1-methylpyrrolidin-2-ylidene)pent-2-enyl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-N-[2-(cyclopentylamino)ethyl]-2-ethylidene-5,6-dimethylocta-3,5-dienamide

(2E,3E)-4-[[(Z)-3-amino-2-[5-[(E,1E)-1-(1-methylpyrrolidin-2-ylidene)pent-2-enyl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-N-[2-(cyclopentylamino)ethyl]-2-ethylidene-5,6-dimethylocta-3,5-dienamide (PubChem CID 170635930) has the molecular formula C35H52N6O2S and a molecular weight of 620.91 g/mol. Its IUPAC name is (2E,3E)-4-[[(Z)-3-amino-2-[5-[(E,1E)-1-(1-methylpyrrolidin-2-ylidene)pent-2-enyl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-N-[2-(cyclopentylamino)ethyl]-2-ethylidene-5,6-dimethylocta-3,5-dienamide.

Molecular Properties

Compound Name(2E,3E)-4-[[(Z)-3-amino-2-[5-[(E,1E)-1-(1-methylpyrrolidin-2-ylidene)pent-2-enyl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-N-[2-(cyclopentylamino)ethyl]-2-ethylidene-5,6-dimethylocta-3,5-dienamide
PubChem CID170635930
Molecular FormulaC35H52N6O2S
Molecular Weight620.91 g/mol
Exact Mass620.39
IUPAC Name(2E,3E)-4-[[(Z)-3-amino-2-[5-[(E,1E)-1-(1-methylpyrrolidin-2-ylidene)pent-2-enyl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-N-[2-(cyclopentylamino)ethyl]-2-ethylidene-5,6-dimethylocta-3,5-dienamide
SMILESC/C=C(\C=C(\NC(=O)/C(=C/N)c1ncc(C(/C=C/CC)=C2\CCCN2C)s1)C(C)=C(C)CC)C(=O)NCCNC1CCCC1
InChIInChI=1S/C35H52N6O2S/c1-7-10-16-28(31-17-13-20-41(31)6)32-23-39-35(44-32)29(22-36)34(43)40-30(25(5)24(4)8-2)21-26(9-3)33(42)38-19-18-37-27-14-11-12-15-27/h9-10,16,21-23,27,37H,7-8,11-15,17-20,36H2,1-6H3,(H,38,42)(H,40,43)/b16-10+,25-24?,26-9+,29-22-,30-21+,31-28+
InChIKeyYUUVBXBNSIKUSD-WMUGTVMYSA-N
XLogP6.19
TPSA112.38 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.91
LogP ≤ 56.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2E,3E)-4-[[(Z)-3-amino-2-[5-[(E,1E)-1-(1-methylpyrrolidin-2-ylidene)pent-2-enyl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-N-[2-(cyclopentylamino)ethyl]-2-ethylidene-5,6-dimethylocta-3,5-dienamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3Z,4Z)-4-[1-fluoro-2-[methyl-[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]buta-2,3-dienylidene]-3-[1-(2-methyl-1,3-thiazol-5-yl)ethylidene]pyrrolidin-2-one
CID 176529019
(2E,3E)-4-[[(Z)-3-amino-2-[5-[(E,1E)-1-(1-methylpyrrolidin-2-ylidene)pent-2-enyl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-2-ethylidene-5,6-dimethyl-N-[2-(8-oxa-5-azaspiro[3.5]nonan-5-yl)ethyl]octa-3,5-dienamide
CID 170635857
(2E,3E)-4-[[(Z)-3-amino-2-[5-[(1Z,3E)-1-(dimethylamino)-1-methoxyhexa-1,3-dien-2-yl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-N-[2-(5-azaspiro[3.4]octan-5-yl)ethyl]-2-ethylidene-5,6-dimethylocta-3,5-dienamide
CID 170636044
2-[[3-amino-2-[5-[(3E)-penta-1,3-dien-3-yl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-3-methyl-2,3-dihydrothiophene-5-carboxamide
CID 174019357
N-cyclopentyl-1-[2-[2-(5-methyl-1,3-thiazol-2-yl)ethylamino]-2-oxoethyl]-6-oxopyridine-3-carboxamide
CID 92632244

Frequently Asked Questions

What is the IUPAC name of (2E,3E)-4-[[(Z)-3-amino-2-[5-[(E,1E)-1-(1-methylpyrrolidin-2-ylidene)pent-2-enyl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-N-[2-(cyclopentylamino)ethyl]-2-ethylidene-5,6-dimethylocta-3,5-dienamide?
The IUPAC name of (2E,3E)-4-[[(Z)-3-amino-2-[5-[(E,1E)-1-(1-methylpyrrolidin-2-ylidene)pent-2-enyl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-N-[2-(cyclopentylamino)ethyl]-2-ethylidene-5,6-dimethylocta-3,5-dienamide (CID 170635930) is (2E,3E)-4-[[(Z)-3-amino-2-[5-[(E,1E)-1-(1-methylpyrrolidin-2-ylidene)pent-2-enyl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-N-[2-(cyclopentylamino)ethyl]-2-ethylidene-5,6-dimethylocta-3,5-dienamide.
What is the SMILES notation for (2E,3E)-4-[[(Z)-3-amino-2-[5-[(E,1E)-1-(1-methylpyrrolidin-2-ylidene)pent-2-enyl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-N-[2-(cyclopentylamino)ethyl]-2-ethylidene-5,6-dimethylocta-3,5-dienamide?
The canonical SMILES for (2E,3E)-4-[[(Z)-3-amino-2-[5-[(E,1E)-1-(1-methylpyrrolidin-2-ylidene)pent-2-enyl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-N-[2-(cyclopentylamino)ethyl]-2-ethylidene-5,6-dimethylocta-3,5-dienamide is C/C=C(\C=C(\NC(=O)/C(=C/N)c1ncc(C(/C=C/CC)=C2\CCCN2C)s1)C(C)=C(C)CC)C(=O)NCCNC1CCCC1.
What is the InChIKey of (2E,3E)-4-[[(Z)-3-amino-2-[5-[(E,1E)-1-(1-methylpyrrolidin-2-ylidene)pent-2-enyl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-N-[2-(cyclopentylamino)ethyl]-2-ethylidene-5,6-dimethylocta-3,5-dienamide?
The InChIKey is YUUVBXBNSIKUSD-WMUGTVMYSA-N. The full InChI is InChI=1S/C35H52N6O2S/c1-7-10-16-28(31-17-13-20-41(31)6)32-23-39-35(44-32)29(22-36)34(43)40-30(25(5)24(4)8-2)21-26(9-3)33(42)38-19-18-37-27-14-11-12-15-27/h9-10,16,21-23,27,37H,7-8,11-15,17-20,36H2,1-6H3,(H,38,42)(H,40,43)/b16-10+,25-24?,26-9+,29-22-,30-21+,31-28+.
What are the key properties of (2E,3E)-4-[[(Z)-3-amino-2-[5-[(E,1E)-1-(1-methylpyrrolidin-2-ylidene)pent-2-enyl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-N-[2-(cyclopentylamino)ethyl]-2-ethylidene-5,6-dimethylocta-3,5-dienamide?
(2E,3E)-4-[[(Z)-3-amino-2-[5-[(E,1E)-1-(1-methylpyrrolidin-2-ylidene)pent-2-enyl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-N-[2-(cyclopentylamino)ethyl]-2-ethylidene-5,6-dimethylocta-3,5-dienamide has a molecular weight of 620.91 g/mol, XLogP of 6.19, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3E)-4-[[(Z)-3-amino-2-[5-[(E,1E)-1-(1-methylpyrrolidin-2-ylidene)pent-2-enyl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-N-[2-(cyclopentylamino)ethyl]-2-ethylidene-5,6-dimethylocta-3,5-dienamide is sourced from PubChem (CID 170635930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).