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

C35H55N5O4S — CID 129083139

IUPACN-[(6Z,8Z)-6-ethenyl-2-methyl-1-oxodeca-6,8-dien-4-yl]-2-[4-methyl-3-[[3-methyl-2-[(3-methylpyrrolidine-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)C2NCCC2C)C(C)CC)C(C)C)n1
InChIInChI=1S/C35H55N5O4S/c1-9-12-13-26(11-3)19-27(18-23(6)20-41)37-33(42)29-21-45-30(38-29)15-14-28(22(4)5)39-35(44)32(24(7)10-2)40-34(43)31-25(8)16-17-36-31/h9,11-13,20-25,27-28,31-32,36H,3,10,14-19H2,1-2,4-8H3,(H,37,42)(H,39,44)(H,40,43)/b12-9-,26-13+
InChIKeyGIPYBLSUNFXUAX-WSIRVMCGSA-N
MW641.92 g/mol
LogP5.15
Rot. Bonds19

About N-[(6Z,8Z)-6-ethenyl-2-methyl-1-oxodeca-6,8-dien-4-yl]-2-[4-methyl-3-[[3-methyl-2-[(3-methylpyrrolidine-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-[(3-methylpyrrolidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxamide (PubChem CID 129083139) has the molecular formula C35H55N5O4S and a molecular weight of 641.92 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-[(3-methylpyrrolidine-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-[(3-methylpyrrolidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxamide
PubChem CID129083139
Molecular FormulaC35H55N5O4S
Molecular Weight641.92 g/mol
Exact Mass641.40
IUPAC NameN-[(6Z,8Z)-6-ethenyl-2-methyl-1-oxodeca-6,8-dien-4-yl]-2-[4-methyl-3-[[3-methyl-2-[(3-methylpyrrolidine-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)C2NCCC2C)C(C)CC)C(C)C)n1
InChIInChI=1S/C35H55N5O4S/c1-9-12-13-26(11-3)19-27(18-23(6)20-41)37-33(42)29-21-45-30(38-29)15-14-28(22(4)5)39-35(44)32(24(7)10-2)40-34(43)31-25(8)16-17-36-31/h9,11-13,20-25,27-28,31-32,36H,3,10,14-19H2,1-2,4-8H3,(H,37,42)(H,39,44)(H,40,43)/b12-9-,26-13+
InChIKeyGIPYBLSUNFXUAX-WSIRVMCGSA-N
XLogP5.15
TPSA129.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.92
LogP ≤ 55.15
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-[(3-methylpyrrolidine-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-[(3-methylpyrrolidine-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-[(3-methylpyrrolidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxamide (CID 129083139) is N-[(6Z,8Z)-6-ethenyl-2-methyl-1-oxodeca-6,8-dien-4-yl]-2-[4-methyl-3-[[3-methyl-2-[(3-methylpyrrolidine-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-[(3-methylpyrrolidine-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-[(3-methylpyrrolidine-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)C2NCCC2C)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-[(3-methylpyrrolidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxamide?
The InChIKey is GIPYBLSUNFXUAX-WSIRVMCGSA-N. The full InChI is InChI=1S/C35H55N5O4S/c1-9-12-13-26(11-3)19-27(18-23(6)20-41)37-33(42)29-21-45-30(38-29)15-14-28(22(4)5)39-35(44)32(24(7)10-2)40-34(43)31-25(8)16-17-36-31/h9,11-13,20-25,27-28,31-32,36H,3,10,14-19H2,1-2,4-8H3,(H,37,42)(H,39,44)(H,40,43)/b12-9-,26-13+.
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-[(3-methylpyrrolidine-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-[(3-methylpyrrolidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxamide has a molecular weight of 641.92 g/mol, XLogP of 5.15, 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-[(3-methylpyrrolidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 129083139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).