(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

C37H54N6O3S — CID 170635857

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]-2-ethylidene-5,6-dimethyl-N-[2-(8-oxa-5-azaspiro[3.5]nonan-5-yl)ethyl]octa-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)NCCN1CCOCC12CCC2
InChIInChI=1S/C37H54N6O3S/c1-7-10-13-29(32-14-11-18-42(32)6)33-24-40-36(47-33)30(23-38)35(45)41-31(27(5)26(4)8-2)22-28(9-3)34(44)39-17-19-43-20-21-46-25-37(43)15-12-16-37/h9-10,13,22-24H,7-8,11-12,14-21,25,38H2,1-6H3,(H,39,44)(H,41,45)/b13-10+,27-26?,28-9+,30-23-,31-22+,32-29+
InChIKeyLIMZSKSFYMWJRO-YGVPBZNDSA-N
MW662.95 g/mol
LogP5.91
Rot. Bonds13

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]-2-ethylidene-5,6-dimethyl-N-[2-(8-oxa-5-azaspiro[3.5]nonan-5-yl)ethyl]octa-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]-2-ethylidene-5,6-dimethyl-N-[2-(8-oxa-5-azaspiro[3.5]nonan-5-yl)ethyl]octa-3,5-dienamide (PubChem CID 170635857) has the molecular formula C37H54N6O3S and a molecular weight of 662.95 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]-2-ethylidene-5,6-dimethyl-N-[2-(8-oxa-5-azaspiro[3.5]nonan-5-yl)ethyl]octa-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]-2-ethylidene-5,6-dimethyl-N-[2-(8-oxa-5-azaspiro[3.5]nonan-5-yl)ethyl]octa-3,5-dienamide
PubChem CID170635857
Molecular FormulaC37H54N6O3S
Molecular Weight662.95 g/mol
Exact Mass662.40
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]-2-ethylidene-5,6-dimethyl-N-[2-(8-oxa-5-azaspiro[3.5]nonan-5-yl)ethyl]octa-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)NCCN1CCOCC12CCC2
InChIInChI=1S/C37H54N6O3S/c1-7-10-13-29(32-14-11-18-42(32)6)33-24-40-36(47-33)30(23-38)35(45)41-31(27(5)26(4)8-2)22-28(9-3)34(44)39-17-19-43-20-21-46-25-37(43)15-12-16-37/h9-10,13,22-24H,7-8,11-12,14-21,25,38H2,1-6H3,(H,39,44)(H,41,45)/b13-10+,27-26?,28-9+,30-23-,31-22+,32-29+
InChIKeyLIMZSKSFYMWJRO-YGVPBZNDSA-N
XLogP5.91
TPSA112.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.95
LogP ≤ 55.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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]-2-ethylidene-5,6-dimethyl-N-[2-(8-oxa-5-azaspiro[3.5]nonan-5-yl)ethyl]octa-3,5-dienamide with MolForge

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Related Compounds

(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
(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

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]-2-ethylidene-5,6-dimethyl-N-[2-(8-oxa-5-azaspiro[3.5]nonan-5-yl)ethyl]octa-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]-2-ethylidene-5,6-dimethyl-N-[2-(8-oxa-5-azaspiro[3.5]nonan-5-yl)ethyl]octa-3,5-dienamide (CID 170635857) 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]-2-ethylidene-5,6-dimethyl-N-[2-(8-oxa-5-azaspiro[3.5]nonan-5-yl)ethyl]octa-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]-2-ethylidene-5,6-dimethyl-N-[2-(8-oxa-5-azaspiro[3.5]nonan-5-yl)ethyl]octa-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]-2-ethylidene-5,6-dimethyl-N-[2-(8-oxa-5-azaspiro[3.5]nonan-5-yl)ethyl]octa-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)NCCN1CCOCC12CCC2.
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]-2-ethylidene-5,6-dimethyl-N-[2-(8-oxa-5-azaspiro[3.5]nonan-5-yl)ethyl]octa-3,5-dienamide?
The InChIKey is LIMZSKSFYMWJRO-YGVPBZNDSA-N. The full InChI is InChI=1S/C37H54N6O3S/c1-7-10-13-29(32-14-11-18-42(32)6)33-24-40-36(47-33)30(23-38)35(45)41-31(27(5)26(4)8-2)22-28(9-3)34(44)39-17-19-43-20-21-46-25-37(43)15-12-16-37/h9-10,13,22-24H,7-8,11-12,14-21,25,38H2,1-6H3,(H,39,44)(H,41,45)/b13-10+,27-26?,28-9+,30-23-,31-22+,32-29+.
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]-2-ethylidene-5,6-dimethyl-N-[2-(8-oxa-5-azaspiro[3.5]nonan-5-yl)ethyl]octa-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]-2-ethylidene-5,6-dimethyl-N-[2-(8-oxa-5-azaspiro[3.5]nonan-5-yl)ethyl]octa-3,5-dienamide has a molecular weight of 662.95 g/mol, XLogP of 5.91, 13 rotatable bonds, 3 hydrogen bond donors, and 8 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]-2-ethylidene-5,6-dimethyl-N-[2-(8-oxa-5-azaspiro[3.5]nonan-5-yl)ethyl]octa-3,5-dienamide is sourced from PubChem (CID 170635857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).