1-(2,2-dimethylpropanoyloxy)ethyl 2-[[1-[1-(2,2-dimethylpropanoyloxy)propoxy]-1-oxo-3-(2-phenyl-1,3-thiazol-4-yl)propan-2-yl]amino]-4-methylpentanoate

C33H48N2O8S — CID 23572898

IUPAC1-(2,2-dimethylpropanoyloxy)ethyl 2-[[1-[1-(2,2-dimethylpropanoyloxy)propoxy]-1-oxo-3-(2-phenyl-1,3-thiazol-4-yl)propan-2-yl]amino]-4-methylpentanoate
SMILESCCC(OC(=O)C(Cc1csc(-c2ccccc2)n1)NC(CC(C)C)C(=O)OC(C)OC(=O)C(C)(C)C)OC(=O)C(C)(C)C
InChIInChI=1S/C33H48N2O8S/c1-11-26(43-31(39)33(8,9)10)42-29(37)25(18-23-19-44-27(34-23)22-15-13-12-14-16-22)35-24(17-20(2)3)28(36)40-21(4)41-30(38)32(5,6)7/h12-16,19-21,24-26,35H,11,17-18H2,1-10H3
InChIKeyZVAQYGZHFWJCOJ-UHFFFAOYSA-N
MW632.82 g/mol
LogP6.07
Rot. Bonds14

About 1-(2,2-dimethylpropanoyloxy)ethyl 2-[[1-[1-(2,2-dimethylpropanoyloxy)propoxy]-1-oxo-3-(2-phenyl-1,3-thiazol-4-yl)propan-2-yl]amino]-4-methylpentanoate

1-(2,2-dimethylpropanoyloxy)ethyl 2-[[1-[1-(2,2-dimethylpropanoyloxy)propoxy]-1-oxo-3-(2-phenyl-1,3-thiazol-4-yl)propan-2-yl]amino]-4-methylpentanoate (PubChem CID 23572898) has the molecular formula C33H48N2O8S and a molecular weight of 632.82 g/mol. Its IUPAC name is 1-(2,2-dimethylpropanoyloxy)ethyl 2-[[1-[1-(2,2-dimethylpropanoyloxy)propoxy]-1-oxo-3-(2-phenyl-1,3-thiazol-4-yl)propan-2-yl]amino]-4-methylpentanoate.

Molecular Properties

Compound Name1-(2,2-dimethylpropanoyloxy)ethyl 2-[[1-[1-(2,2-dimethylpropanoyloxy)propoxy]-1-oxo-3-(2-phenyl-1,3-thiazol-4-yl)propan-2-yl]amino]-4-methylpentanoate
PubChem CID23572898
Molecular FormulaC33H48N2O8S
Molecular Weight632.82 g/mol
Exact Mass632.31
IUPAC Name1-(2,2-dimethylpropanoyloxy)ethyl 2-[[1-[1-(2,2-dimethylpropanoyloxy)propoxy]-1-oxo-3-(2-phenyl-1,3-thiazol-4-yl)propan-2-yl]amino]-4-methylpentanoate
SMILESCCC(OC(=O)C(Cc1csc(-c2ccccc2)n1)NC(CC(C)C)C(=O)OC(C)OC(=O)C(C)(C)C)OC(=O)C(C)(C)C
InChIInChI=1S/C33H48N2O8S/c1-11-26(43-31(39)33(8,9)10)42-29(37)25(18-23-19-44-27(34-23)22-15-13-12-14-16-22)35-24(17-20(2)3)28(36)40-21(4)41-30(38)32(5,6)7/h12-16,19-21,24-26,35H,11,17-18H2,1-10H3
InChIKeyZVAQYGZHFWJCOJ-UHFFFAOYSA-N
XLogP6.07
TPSA130.12 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500632.82
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-(2,2-dimethylpropanoyloxy)ethyl 2-[[1-[1-(2,2-dimethylpropanoyloxy)propoxy]-1-oxo-3-(2-phenyl-1,3-thiazol-4-yl)propan-2-yl]amino]-4-methylpentanoate with MolForge

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Related Compounds

(2S)-2-[[(2S)-1-(2,2-dimethylpropanoyloxymethoxy)-1-oxo-3-(2-phenyl-1,3-thiazol-4-yl)propan-2-yl]amino]-4-methylpentanoic acid
CID 58632820
(2S)-2-[(1-ethoxy-4-methyl-1-oxopentan-2-yl)amino]-3-(2-phenyl-1,3-thiazol-4-yl)propanoic acid
CID 142141679
2-[[1-carboxy-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]amino]-4-methylpentanoic acid
CID 23572948
1-(2-phenyl-1,3-thiazol-4-yl)propan-2-ol
CID 115089425
2-[[2-(2-benzyl-1,3-thiazol-4-yl)-1-carboxyethyl]amino]-4-methylpentanoic acid
CID 20596029
2-[(2-phenyl-1,3-thiazol-4-yl)methyl]nonanamide
CID 175903171
methyl 2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylamino]-4-methylpentanoate
CID 119165331
2-[[1-carboxy-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]amino]-4-phenylbutanoic acid
CID 23572949
2-[[(1S)-2-(2-amino-1,3-thiazol-4-yl)-1-carboxyethyl]amino]-4-methylpentanoic acid
CID 59100926
2-(2-phenyl-1,3-thiazol-4-yl)acetohydrazide
CID 2740630
(2S)-2-amino-3-methyl-3-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]butanoic acid
CID 106443200
(2R)-2-(4-tert-butylphenoxy)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide
CID 26819672

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropanoyloxy)ethyl 2-[[1-[1-(2,2-dimethylpropanoyloxy)propoxy]-1-oxo-3-(2-phenyl-1,3-thiazol-4-yl)propan-2-yl]amino]-4-methylpentanoate?
The IUPAC name of 1-(2,2-dimethylpropanoyloxy)ethyl 2-[[1-[1-(2,2-dimethylpropanoyloxy)propoxy]-1-oxo-3-(2-phenyl-1,3-thiazol-4-yl)propan-2-yl]amino]-4-methylpentanoate (CID 23572898) is 1-(2,2-dimethylpropanoyloxy)ethyl 2-[[1-[1-(2,2-dimethylpropanoyloxy)propoxy]-1-oxo-3-(2-phenyl-1,3-thiazol-4-yl)propan-2-yl]amino]-4-methylpentanoate.
What is the SMILES notation for 1-(2,2-dimethylpropanoyloxy)ethyl 2-[[1-[1-(2,2-dimethylpropanoyloxy)propoxy]-1-oxo-3-(2-phenyl-1,3-thiazol-4-yl)propan-2-yl]amino]-4-methylpentanoate?
The canonical SMILES for 1-(2,2-dimethylpropanoyloxy)ethyl 2-[[1-[1-(2,2-dimethylpropanoyloxy)propoxy]-1-oxo-3-(2-phenyl-1,3-thiazol-4-yl)propan-2-yl]amino]-4-methylpentanoate is CCC(OC(=O)C(Cc1csc(-c2ccccc2)n1)NC(CC(C)C)C(=O)OC(C)OC(=O)C(C)(C)C)OC(=O)C(C)(C)C.
What is the InChIKey of 1-(2,2-dimethylpropanoyloxy)ethyl 2-[[1-[1-(2,2-dimethylpropanoyloxy)propoxy]-1-oxo-3-(2-phenyl-1,3-thiazol-4-yl)propan-2-yl]amino]-4-methylpentanoate?
The InChIKey is ZVAQYGZHFWJCOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48N2O8S/c1-11-26(43-31(39)33(8,9)10)42-29(37)25(18-23-19-44-27(34-23)22-15-13-12-14-16-22)35-24(17-20(2)3)28(36)40-21(4)41-30(38)32(5,6)7/h12-16,19-21,24-26,35H,11,17-18H2,1-10H3.
What are the key properties of 1-(2,2-dimethylpropanoyloxy)ethyl 2-[[1-[1-(2,2-dimethylpropanoyloxy)propoxy]-1-oxo-3-(2-phenyl-1,3-thiazol-4-yl)propan-2-yl]amino]-4-methylpentanoate?
1-(2,2-dimethylpropanoyloxy)ethyl 2-[[1-[1-(2,2-dimethylpropanoyloxy)propoxy]-1-oxo-3-(2-phenyl-1,3-thiazol-4-yl)propan-2-yl]amino]-4-methylpentanoate has a molecular weight of 632.82 g/mol, XLogP of 6.07, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropanoyloxy)ethyl 2-[[1-[1-(2,2-dimethylpropanoyloxy)propoxy]-1-oxo-3-(2-phenyl-1,3-thiazol-4-yl)propan-2-yl]amino]-4-methylpentanoate is sourced from PubChem (CID 23572898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).