2-[3-[[2-(1,3-azaphospholidine-2-carbonylamino)-3-methylpentanoyl]amino]-4-methylpentyl]-N-[(6Z,8Z)-6-ethenyl-2-methyl-1-oxodeca-6,8-dien-4-yl]-1,3-thiazole-4-carboxamide

C33H52N5O4PS — CID 146184756

IUPAC2-[3-[[2-(1,3-azaphospholidine-2-carbonylamino)-3-methylpentanoyl]amino]-4-methylpentyl]-N-[(6Z,8Z)-6-ethenyl-2-methyl-1-oxodeca-6,8-dien-4-yl]-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)C2NCCP2)C(C)CC)C(C)C)n1
InChIInChI=1S/C33H52N5O4PS/c1-8-11-12-24(10-3)18-25(17-22(6)19-39)35-30(40)27-20-44-28(36-27)14-13-26(21(4)5)37-31(41)29(23(7)9-2)38-32(42)33-34-15-16-43-33/h8,10-12,19-23,25-26,29,33-34,43H,3,9,13-18H2,1-2,4-7H3,(H,35,40)(H,37,41)(H,38,42)/b11-8-,24-12+
InChIKeyBYGZFAPWBOQJEM-WDGZXENRSA-N
MW645.85 g/mol
LogP4.76
Rot. Bonds19

About 2-[3-[[2-(1,3-azaphospholidine-2-carbonylamino)-3-methylpentanoyl]amino]-4-methylpentyl]-N-[(6Z,8Z)-6-ethenyl-2-methyl-1-oxodeca-6,8-dien-4-yl]-1,3-thiazole-4-carboxamide

2-[3-[[2-(1,3-azaphospholidine-2-carbonylamino)-3-methylpentanoyl]amino]-4-methylpentyl]-N-[(6Z,8Z)-6-ethenyl-2-methyl-1-oxodeca-6,8-dien-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 146184756) has the molecular formula C33H52N5O4PS and a molecular weight of 645.85 g/mol. Its IUPAC name is 2-[3-[[2-(1,3-azaphospholidine-2-carbonylamino)-3-methylpentanoyl]amino]-4-methylpentyl]-N-[(6Z,8Z)-6-ethenyl-2-methyl-1-oxodeca-6,8-dien-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[3-[[2-(1,3-azaphospholidine-2-carbonylamino)-3-methylpentanoyl]amino]-4-methylpentyl]-N-[(6Z,8Z)-6-ethenyl-2-methyl-1-oxodeca-6,8-dien-4-yl]-1,3-thiazole-4-carboxamide
PubChem CID146184756
Molecular FormulaC33H52N5O4PS
Molecular Weight645.85 g/mol
Exact Mass645.35
IUPAC Name2-[3-[[2-(1,3-azaphospholidine-2-carbonylamino)-3-methylpentanoyl]amino]-4-methylpentyl]-N-[(6Z,8Z)-6-ethenyl-2-methyl-1-oxodeca-6,8-dien-4-yl]-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)C2NCCP2)C(C)CC)C(C)C)n1
InChIInChI=1S/C33H52N5O4PS/c1-8-11-12-24(10-3)18-25(17-22(6)19-39)35-30(40)27-20-44-28(36-27)14-13-26(21(4)5)37-31(41)29(23(7)9-2)38-32(42)33-34-15-16-43-33/h8,10-12,19-23,25-26,29,33-34,43H,3,9,13-18H2,1-2,4-7H3,(H,35,40)(H,37,41)(H,38,42)/b11-8-,24-12+
InChIKeyBYGZFAPWBOQJEM-WDGZXENRSA-N
XLogP4.76
TPSA129.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.85
LogP ≤ 54.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[3-[[2-(1,3-azaphospholidine-2-carbonylamino)-3-methylpentanoyl]amino]-4-methylpentyl]-N-[(6Z,8Z)-6-ethenyl-2-methyl-1-oxodeca-6,8-dien-4-yl]-1,3-thiazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-(1,3-azaphospholidine-2-carbonylamino)-3-methylpentanoyl]amino]-4-methylpentyl]-N-[(6Z,8Z)-6-ethenyl-2-methyl-1-oxodeca-6,8-dien-4-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[3-[[2-(1,3-azaphospholidine-2-carbonylamino)-3-methylpentanoyl]amino]-4-methylpentyl]-N-[(6Z,8Z)-6-ethenyl-2-methyl-1-oxodeca-6,8-dien-4-yl]-1,3-thiazole-4-carboxamide (CID 146184756) is 2-[3-[[2-(1,3-azaphospholidine-2-carbonylamino)-3-methylpentanoyl]amino]-4-methylpentyl]-N-[(6Z,8Z)-6-ethenyl-2-methyl-1-oxodeca-6,8-dien-4-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[3-[[2-(1,3-azaphospholidine-2-carbonylamino)-3-methylpentanoyl]amino]-4-methylpentyl]-N-[(6Z,8Z)-6-ethenyl-2-methyl-1-oxodeca-6,8-dien-4-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[3-[[2-(1,3-azaphospholidine-2-carbonylamino)-3-methylpentanoyl]amino]-4-methylpentyl]-N-[(6Z,8Z)-6-ethenyl-2-methyl-1-oxodeca-6,8-dien-4-yl]-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)C2NCCP2)C(C)CC)C(C)C)n1.
What is the InChIKey of 2-[3-[[2-(1,3-azaphospholidine-2-carbonylamino)-3-methylpentanoyl]amino]-4-methylpentyl]-N-[(6Z,8Z)-6-ethenyl-2-methyl-1-oxodeca-6,8-dien-4-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is BYGZFAPWBOQJEM-WDGZXENRSA-N. The full InChI is InChI=1S/C33H52N5O4PS/c1-8-11-12-24(10-3)18-25(17-22(6)19-39)35-30(40)27-20-44-28(36-27)14-13-26(21(4)5)37-31(41)29(23(7)9-2)38-32(42)33-34-15-16-43-33/h8,10-12,19-23,25-26,29,33-34,43H,3,9,13-18H2,1-2,4-7H3,(H,35,40)(H,37,41)(H,38,42)/b11-8-,24-12+.
What are the key properties of 2-[3-[[2-(1,3-azaphospholidine-2-carbonylamino)-3-methylpentanoyl]amino]-4-methylpentyl]-N-[(6Z,8Z)-6-ethenyl-2-methyl-1-oxodeca-6,8-dien-4-yl]-1,3-thiazole-4-carboxamide?
2-[3-[[2-(1,3-azaphospholidine-2-carbonylamino)-3-methylpentanoyl]amino]-4-methylpentyl]-N-[(6Z,8Z)-6-ethenyl-2-methyl-1-oxodeca-6,8-dien-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 645.85 g/mol, XLogP of 4.76, 19 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-(1,3-azaphospholidine-2-carbonylamino)-3-methylpentanoyl]amino]-4-methylpentyl]-N-[(6Z,8Z)-6-ethenyl-2-methyl-1-oxodeca-6,8-dien-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 146184756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).