ethyl 2-[(1R,3S)-3-[[(2S)-2-azido-3-methylpentanoyl]-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate

C19H31N5O4S — CID 123741675

IUPACethyl 2-[(1R,3S)-3-[[(2S)-2-azido-3-methylpentanoyl]-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc([C@H](O)C[C@@H](C(C)C)N(C)C(=O)[C@@H](N=[N+]=[N-])C(C)CC)n1
InChIInChI=1S/C19H31N5O4S/c1-7-12(5)16(22-23-20)18(26)24(6)14(11(3)4)9-15(25)17-21-13(10-29-17)19(27)28-8-2/h10-12,14-16,25H,7-9H2,1-6H3/t12?,14-,15+,16-/m0/s1
InChIKeyGEXWOCVBFIMRHZ-WDVRLDOZSA-N
MW425.56 g/mol
LogP3.95
Rot. Bonds11

About ethyl 2-[(1R,3S)-3-[[(2S)-2-azido-3-methylpentanoyl]-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate

ethyl 2-[(1R,3S)-3-[[(2S)-2-azido-3-methylpentanoyl]-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate (PubChem CID 123741675) has the molecular formula C19H31N5O4S and a molecular weight of 425.56 g/mol. Its IUPAC name is ethyl 2-[(1R,3S)-3-[[(2S)-2-azido-3-methylpentanoyl]-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(1R,3S)-3-[[(2S)-2-azido-3-methylpentanoyl]-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate
PubChem CID123741675
Molecular FormulaC19H31N5O4S
Molecular Weight425.56 g/mol
Exact Mass425.21
IUPAC Nameethyl 2-[(1R,3S)-3-[[(2S)-2-azido-3-methylpentanoyl]-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc([C@H](O)C[C@@H](C(C)C)N(C)C(=O)[C@@H](N=[N+]=[N-])C(C)CC)n1
InChIInChI=1S/C19H31N5O4S/c1-7-12(5)16(22-23-20)18(26)24(6)14(11(3)4)9-15(25)17-21-13(10-29-17)19(27)28-8-2/h10-12,14-16,25H,7-9H2,1-6H3/t12?,14-,15+,16-/m0/s1
InChIKeyGEXWOCVBFIMRHZ-WDVRLDOZSA-N
XLogP3.95
TPSA128.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.56
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze ethyl 2-[(1R,3S)-3-[[(2S)-2-azido-3-methylpentanoyl]-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[(1R,3R)-3-[[(3S)-2-azido-3-methylpentanoyl]amino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate
CID 154980592
ethyl 2-[(1R,3R)-3-[[(2S)-2-azido-3-methylpentanoyl]-propylamino]-1-(methoxymethoxy)-4-methylpentyl]-1,3-thiazole-4-carboxylate
CID 123476735
methyl 2-[3-[(2-amino-3-methylpentanoyl)-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate
CID 59515963
ethyl 2-[(2R,4R)-4-[[(2S,3S)-2-azido-3-methylpentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carboxylate
CID 149010808
methyl 2-[3-[(2-azido-3-methylpentanoyl)amino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate
CID 73205247
ethyl 2-[1-hydroxy-4-methyl-3-[methyl-[3-methyl-2-[(2-methyl-2-pyrrolidin-1-ylpropanoyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate
CID 146592523
methyl 2-[(1R,3R)-1-hydroxy-4-methyl-3-[methyl(2-methylpropanoyl)amino]pentyl]-1,3-thiazole-4-carboxylate
CID 90336414
ethyl 2-[3-[[(2S,3S)-2-azido-3-methylpentanoyl]-(2-methoxyethyl)amino]-4-methylpentanoyl]-1,3-thiazole-4-carboxylate
CID 58391058
benzyl 2-[(1R,3S,7S)-6-azido-1-hydroxy-7-methyl-5-oxo-3-propan-2-ylnonyl]-1,3-thiazole-4-carboxylate
CID 160686568
ethyl 2-[(1R,3R)-1-hydroxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate;2-[(1R,3R)-1-hydroxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-N-methyl-1,3-thiazole-4-carboxamide;methyl 2-[(1R,3R)-3-[[(3S)-2-azido-3-methylpentanoyl]-methylamino]-4-methyl-1-triethylsilyloxypentyl]-1,3-thiazole-4-carboxylate;[(1R,3R)-4-methyl-1-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl] acetate
CID 159850213
methyl 2-[(2R,4R)-4-[[(3S)-2-azido-3-methylpentanoyl]-(3-oxohexyl)amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carboxylate
CID 118667923
ethyl 2-[(1R,3R)-1-hydroxy-4-methyl-3-(methylamino)pentyl]-1,3-thiazole-4-carboxylate
CID 24906126

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,3S)-3-[[(2S)-2-azido-3-methylpentanoyl]-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[(1R,3S)-3-[[(2S)-2-azido-3-methylpentanoyl]-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate (CID 123741675) is ethyl 2-[(1R,3S)-3-[[(2S)-2-azido-3-methylpentanoyl]-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[(1R,3S)-3-[[(2S)-2-azido-3-methylpentanoyl]-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[(1R,3S)-3-[[(2S)-2-azido-3-methylpentanoyl]-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc([C@H](O)C[C@@H](C(C)C)N(C)C(=O)[C@@H](N=[N+]=[N-])C(C)CC)n1.
What is the InChIKey of ethyl 2-[(1R,3S)-3-[[(2S)-2-azido-3-methylpentanoyl]-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate?
The InChIKey is GEXWOCVBFIMRHZ-WDVRLDOZSA-N. The full InChI is InChI=1S/C19H31N5O4S/c1-7-12(5)16(22-23-20)18(26)24(6)14(11(3)4)9-15(25)17-21-13(10-29-17)19(27)28-8-2/h10-12,14-16,25H,7-9H2,1-6H3/t12?,14-,15+,16-/m0/s1.
What are the key properties of ethyl 2-[(1R,3S)-3-[[(2S)-2-azido-3-methylpentanoyl]-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[(1R,3S)-3-[[(2S)-2-azido-3-methylpentanoyl]-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate has a molecular weight of 425.56 g/mol, XLogP of 3.95, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R,3S)-3-[[(2S)-2-azido-3-methylpentanoyl]-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 123741675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).