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

C18H29N5O4S — CID 154980592

IUPACethyl 2-[(1R,3R)-3-[[(3S)-2-azido-3-methylpentanoyl]amino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc([C@H](O)C[C@@H](NC(=O)C(N=[N+]=[N-])[C@@H](C)CC)C(C)C)n1
InChIInChI=1S/C18H29N5O4S/c1-6-11(5)15(22-23-19)16(25)20-12(10(3)4)8-14(24)17-21-13(9-28-17)18(26)27-7-2/h9-12,14-15,24H,6-8H2,1-5H3,(H,20,25)/t11-,12+,14+,15?/m0/s1
InChIKeyTVTPRSUAESFIMD-KCGXDXBQSA-N
MW411.53 g/mol
LogP3.61
Rot. Bonds11

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

ethyl 2-[(1R,3R)-3-[[(3S)-2-azido-3-methylpentanoyl]amino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate (PubChem CID 154980592) has the molecular formula C18H29N5O4S and a molecular weight of 411.53 g/mol. Its IUPAC name is ethyl 2-[(1R,3R)-3-[[(3S)-2-azido-3-methylpentanoyl]amino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(1R,3R)-3-[[(3S)-2-azido-3-methylpentanoyl]amino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate
PubChem CID154980592
Molecular FormulaC18H29N5O4S
Molecular Weight411.53 g/mol
Exact Mass411.19
IUPAC Nameethyl 2-[(1R,3R)-3-[[(3S)-2-azido-3-methylpentanoyl]amino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc([C@H](O)C[C@@H](NC(=O)C(N=[N+]=[N-])[C@@H](C)CC)C(C)C)n1
InChIInChI=1S/C18H29N5O4S/c1-6-11(5)15(22-23-19)16(25)20-12(10(3)4)8-14(24)17-21-13(9-28-17)18(26)27-7-2/h9-12,14-15,24H,6-8H2,1-5H3,(H,20,25)/t11-,12+,14+,15?/m0/s1
InChIKeyTVTPRSUAESFIMD-KCGXDXBQSA-N
XLogP3.61
TPSA137.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.61
H-Bond Donors ≤ 52
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,3R)-3-[[(3S)-2-azido-3-methylpentanoyl]amino]-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

methyl 2-[3-[(2-azido-3-methylpentanoyl)amino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate
CID 73205247
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-[(1R,3R)-3-[(2-azido-3-methylpentanoyl)amino]-1-ethoxy-4-methylpentyl]-1,3-thiazole-4-carboxylate
CID 134493209
ethyl 2-[(1R,3S)-3-[[(2S)-2-azido-3-methylpentanoyl]-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate
CID 123741675
methyl 2-[(1R,3R)-1-hydroxy-4-methyl-3-[[(2S,3S)-3-methyl-2-(methylideneamino)pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate
CID 148570983
ethyl 2-[(1R,3R)-1-hydroxy-4-methyl-3-(methylamino)pentyl]-1,3-thiazole-4-carboxylate
CID 24906126
methyl 2-[(2R,4R)-4-[[(3S)-2-azido-3-methylpentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carboxylate;methyl 2-[(2R,4R)-4-[[(3S)-2-azido-3-methylpentanoyl]-(butanoyloxymethyl)amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carboxylate
CID 157342583
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)-3-[[(2S)-2-azido-3-methylpentanoyl]-propylamino]-1-(methoxymethoxy)-4-methylpentyl]-1,3-thiazole-4-carboxylate
CID 123476735
ethyl 2-[3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate
CID 142543114
ethyl 2-[3-[[1-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methyl-1-oxopentan-2-yl]-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate
CID 171035034
methyl 2-[(2R,4R)-4-[[(3S)-2-azido-3-methylpentanoyl]-(3-oxohexyl)amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carboxylate
CID 118667923

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,3R)-3-[[(3S)-2-azido-3-methylpentanoyl]amino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[(1R,3R)-3-[[(3S)-2-azido-3-methylpentanoyl]amino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate (CID 154980592) is ethyl 2-[(1R,3R)-3-[[(3S)-2-azido-3-methylpentanoyl]amino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[(1R,3R)-3-[[(3S)-2-azido-3-methylpentanoyl]amino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[(1R,3R)-3-[[(3S)-2-azido-3-methylpentanoyl]amino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc([C@H](O)C[C@@H](NC(=O)C(N=[N+]=[N-])[C@@H](C)CC)C(C)C)n1.
What is the InChIKey of ethyl 2-[(1R,3R)-3-[[(3S)-2-azido-3-methylpentanoyl]amino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate?
The InChIKey is TVTPRSUAESFIMD-KCGXDXBQSA-N. The full InChI is InChI=1S/C18H29N5O4S/c1-6-11(5)15(22-23-19)16(25)20-12(10(3)4)8-14(24)17-21-13(9-28-17)18(26)27-7-2/h9-12,14-15,24H,6-8H2,1-5H3,(H,20,25)/t11-,12+,14+,15?/m0/s1.
What are the key properties of ethyl 2-[(1R,3R)-3-[[(3S)-2-azido-3-methylpentanoyl]amino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[(1R,3R)-3-[[(3S)-2-azido-3-methylpentanoyl]amino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate has a molecular weight of 411.53 g/mol, XLogP of 3.61, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R,3R)-3-[[(3S)-2-azido-3-methylpentanoyl]amino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 154980592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).