[1-[4-[[(7E)-7-ethyl-2-hydroxy-3-methyldeca-1,7,9-trien-5-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl(pentanoyl)amino]pentyl] acetate

C31H49N3O5S — CID 129208145

IUPAC[1-[4-[[(7E)-7-ethyl-2-hydroxy-3-methyldeca-1,7,9-trien-5-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl(pentanoyl)amino]pentyl] acetate
SMILESC=C/C=C(\CC)CC(CC(C)C(=C)O)NC(=O)c1csc(C(CC(C(C)C)N(C)C(=O)CCCC)OC(C)=O)n1
InChIInChI=1S/C31H49N3O5S/c1-10-13-15-29(37)34(9)27(20(4)5)18-28(39-23(8)36)31-33-26(19-40-31)30(38)32-25(16-21(6)22(7)35)17-24(12-3)14-11-2/h11,14,19-21,25,27-28,35H,2,7,10,12-13,15-18H2,1,3-6,8-9H3,(H,32,38)/b24-14+
InChIKeyWPSKQMZCSYIFHB-ZVHZXABRSA-N
MW575.82 g/mol
LogP6.92
Rot. Bonds18

About [1-[4-[[(7E)-7-ethyl-2-hydroxy-3-methyldeca-1,7,9-trien-5-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl(pentanoyl)amino]pentyl] acetate

[1-[4-[[(7E)-7-ethyl-2-hydroxy-3-methyldeca-1,7,9-trien-5-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl(pentanoyl)amino]pentyl] acetate (PubChem CID 129208145) has the molecular formula C31H49N3O5S and a molecular weight of 575.82 g/mol. Its IUPAC name is [1-[4-[[(7E)-7-ethyl-2-hydroxy-3-methyldeca-1,7,9-trien-5-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl(pentanoyl)amino]pentyl] acetate.

Molecular Properties

Compound Name[1-[4-[[(7E)-7-ethyl-2-hydroxy-3-methyldeca-1,7,9-trien-5-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl(pentanoyl)amino]pentyl] acetate
PubChem CID129208145
Molecular FormulaC31H49N3O5S
Molecular Weight575.82 g/mol
Exact Mass575.34
IUPAC Name[1-[4-[[(7E)-7-ethyl-2-hydroxy-3-methyldeca-1,7,9-trien-5-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl(pentanoyl)amino]pentyl] acetate
SMILESC=C/C=C(\CC)CC(CC(C)C(=C)O)NC(=O)c1csc(C(CC(C(C)C)N(C)C(=O)CCCC)OC(C)=O)n1
InChIInChI=1S/C31H49N3O5S/c1-10-13-15-29(37)34(9)27(20(4)5)18-28(39-23(8)36)31-33-26(19-40-31)30(38)32-25(16-21(6)22(7)35)17-24(12-3)14-11-2/h11,14,19-21,25,27-28,35H,2,7,10,12-13,15-18H2,1,3-6,8-9H3,(H,32,38)/b24-14+
InChIKeyWPSKQMZCSYIFHB-ZVHZXABRSA-N
XLogP6.92
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.82
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[4-[[(7E)-7-ethyl-2-hydroxy-3-methyldeca-1,7,9-trien-5-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl(pentanoyl)amino]pentyl] acetate?
The IUPAC name of [1-[4-[[(7E)-7-ethyl-2-hydroxy-3-methyldeca-1,7,9-trien-5-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl(pentanoyl)amino]pentyl] acetate (CID 129208145) is [1-[4-[[(7E)-7-ethyl-2-hydroxy-3-methyldeca-1,7,9-trien-5-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl(pentanoyl)amino]pentyl] acetate.
What is the SMILES notation for [1-[4-[[(7E)-7-ethyl-2-hydroxy-3-methyldeca-1,7,9-trien-5-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl(pentanoyl)amino]pentyl] acetate?
The canonical SMILES for [1-[4-[[(7E)-7-ethyl-2-hydroxy-3-methyldeca-1,7,9-trien-5-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl(pentanoyl)amino]pentyl] acetate is C=C/C=C(\CC)CC(CC(C)C(=C)O)NC(=O)c1csc(C(CC(C(C)C)N(C)C(=O)CCCC)OC(C)=O)n1.
What is the InChIKey of [1-[4-[[(7E)-7-ethyl-2-hydroxy-3-methyldeca-1,7,9-trien-5-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl(pentanoyl)amino]pentyl] acetate?
The InChIKey is WPSKQMZCSYIFHB-ZVHZXABRSA-N. The full InChI is InChI=1S/C31H49N3O5S/c1-10-13-15-29(37)34(9)27(20(4)5)18-28(39-23(8)36)31-33-26(19-40-31)30(38)32-25(16-21(6)22(7)35)17-24(12-3)14-11-2/h11,14,19-21,25,27-28,35H,2,7,10,12-13,15-18H2,1,3-6,8-9H3,(H,32,38)/b24-14+.
What are the key properties of [1-[4-[[(7E)-7-ethyl-2-hydroxy-3-methyldeca-1,7,9-trien-5-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl(pentanoyl)amino]pentyl] acetate?
[1-[4-[[(7E)-7-ethyl-2-hydroxy-3-methyldeca-1,7,9-trien-5-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl(pentanoyl)amino]pentyl] acetate has a molecular weight of 575.82 g/mol, XLogP of 6.92, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[[(7E)-7-ethyl-2-hydroxy-3-methyldeca-1,7,9-trien-5-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl(pentanoyl)amino]pentyl] acetate is sourced from PubChem (CID 129208145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).