N-[(6Z,8Z)-6-ethenyl-2-methyl-1-oxodeca-6,8-dien-4-yl]-2-[4-methyl-3-[[3-methyl-2-[(4-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxamide

C36H57N5O4S — CID 131992122

IUPACN-[(6Z,8Z)-6-ethenyl-2-methyl-1-oxodeca-6,8-dien-4-yl]-2-[4-methyl-3-[[3-methyl-2-[(4-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxamide
SMILESC=C/C(=C\C=C/C)CC(CC(C)C=O)NC(=O)c1csc(CCC(NC(=O)C(NC(=O)C2CC(C)CCN2)C(C)CC)C(C)C)n1
InChIInChI=1S/C36H57N5O4S/c1-9-12-13-27(11-3)20-28(18-25(7)21-42)38-35(44)31-22-46-32(39-31)15-14-29(23(4)5)40-36(45)33(26(8)10-2)41-34(43)30-19-24(6)16-17-37-30/h9,11-13,21-26,28-30,33,37H,3,10,14-20H2,1-2,4-8H3,(H,38,44)(H,40,45)(H,41,43)/b12-9-,27-13+
InChIKeySGUBZBICPQPJFQ-ABFWSJGHSA-N
MW655.95 g/mol
LogP5.54
Rot. Bonds19

About N-[(6Z,8Z)-6-ethenyl-2-methyl-1-oxodeca-6,8-dien-4-yl]-2-[4-methyl-3-[[3-methyl-2-[(4-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxamide

N-[(6Z,8Z)-6-ethenyl-2-methyl-1-oxodeca-6,8-dien-4-yl]-2-[4-methyl-3-[[3-methyl-2-[(4-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxamide (PubChem CID 131992122) has the molecular formula C36H57N5O4S and a molecular weight of 655.95 g/mol. Its IUPAC name is N-[(6Z,8Z)-6-ethenyl-2-methyl-1-oxodeca-6,8-dien-4-yl]-2-[4-methyl-3-[[3-methyl-2-[(4-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(6Z,8Z)-6-ethenyl-2-methyl-1-oxodeca-6,8-dien-4-yl]-2-[4-methyl-3-[[3-methyl-2-[(4-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxamide
PubChem CID131992122
Molecular FormulaC36H57N5O4S
Molecular Weight655.95 g/mol
Exact Mass655.41
IUPAC NameN-[(6Z,8Z)-6-ethenyl-2-methyl-1-oxodeca-6,8-dien-4-yl]-2-[4-methyl-3-[[3-methyl-2-[(4-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxamide
SMILESC=C/C(=C\C=C/C)CC(CC(C)C=O)NC(=O)c1csc(CCC(NC(=O)C(NC(=O)C2CC(C)CCN2)C(C)CC)C(C)C)n1
InChIInChI=1S/C36H57N5O4S/c1-9-12-13-27(11-3)20-28(18-25(7)21-42)38-35(44)31-22-46-32(39-31)15-14-29(23(4)5)40-36(45)33(26(8)10-2)41-34(43)30-19-24(6)16-17-37-30/h9,11-13,21-26,28-30,33,37H,3,10,14-20H2,1-2,4-8H3,(H,38,44)(H,40,45)(H,41,43)/b12-9-,27-13+
InChIKeySGUBZBICPQPJFQ-ABFWSJGHSA-N
XLogP5.54
TPSA129.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.95
LogP ≤ 55.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(6Z,8Z)-6-ethenyl-2-methyl-1-oxodeca-6,8-dien-4-yl]-2-[4-methyl-3-[[3-methyl-2-[(4-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(6Z,8Z)-6-ethenyl-2-methyl-1-oxodeca-6,8-dien-4-yl]-2-[4-methyl-3-[[3-methyl-2-[(4-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[(6Z,8Z)-6-ethenyl-2-methyl-1-oxodeca-6,8-dien-4-yl]-2-[4-methyl-3-[[3-methyl-2-[(4-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxamide (CID 131992122) is N-[(6Z,8Z)-6-ethenyl-2-methyl-1-oxodeca-6,8-dien-4-yl]-2-[4-methyl-3-[[3-methyl-2-[(4-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[(6Z,8Z)-6-ethenyl-2-methyl-1-oxodeca-6,8-dien-4-yl]-2-[4-methyl-3-[[3-methyl-2-[(4-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[(6Z,8Z)-6-ethenyl-2-methyl-1-oxodeca-6,8-dien-4-yl]-2-[4-methyl-3-[[3-methyl-2-[(4-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxamide is C=C/C(=C\C=C/C)CC(CC(C)C=O)NC(=O)c1csc(CCC(NC(=O)C(NC(=O)C2CC(C)CCN2)C(C)CC)C(C)C)n1.
What is the InChIKey of N-[(6Z,8Z)-6-ethenyl-2-methyl-1-oxodeca-6,8-dien-4-yl]-2-[4-methyl-3-[[3-methyl-2-[(4-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxamide?
The InChIKey is SGUBZBICPQPJFQ-ABFWSJGHSA-N. The full InChI is InChI=1S/C36H57N5O4S/c1-9-12-13-27(11-3)20-28(18-25(7)21-42)38-35(44)31-22-46-32(39-31)15-14-29(23(4)5)40-36(45)33(26(8)10-2)41-34(43)30-19-24(6)16-17-37-30/h9,11-13,21-26,28-30,33,37H,3,10,14-20H2,1-2,4-8H3,(H,38,44)(H,40,45)(H,41,43)/b12-9-,27-13+.
What are the key properties of N-[(6Z,8Z)-6-ethenyl-2-methyl-1-oxodeca-6,8-dien-4-yl]-2-[4-methyl-3-[[3-methyl-2-[(4-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxamide?
N-[(6Z,8Z)-6-ethenyl-2-methyl-1-oxodeca-6,8-dien-4-yl]-2-[4-methyl-3-[[3-methyl-2-[(4-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxamide has a molecular weight of 655.95 g/mol, XLogP of 5.54, 19 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6Z,8Z)-6-ethenyl-2-methyl-1-oxodeca-6,8-dien-4-yl]-2-[4-methyl-3-[[3-methyl-2-[(4-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 131992122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).