ethyl 2-[(1R,3R)-3-[[(2R,3S)-3-ethyl-2-methanimidoylpent-4-ynoyl]-methylamino]-1-methoxy-4-methylpentyl]-1,3-thiazole-4-carboxylate

C22H33N3O4S — CID 166699642

IUPACethyl 2-[(1R,3R)-3-[[(2R,3S)-3-ethyl-2-methanimidoylpent-4-ynoyl]-methylamino]-1-methoxy-4-methylpentyl]-1,3-thiazole-4-carboxylate
SMILES[H]/N=C/[C@H](C(=O)N(C)[C@H](C[C@@H](OC)c1nc(C(=O)OCC)cs1)C(C)C)[C@@H](C#C)CC
InChIInChI=1S/C22H33N3O4S/c1-8-15(9-2)16(12-23)21(26)25(6)18(14(4)5)11-19(28-7)20-24-17(13-30-20)22(27)29-10-3/h1,12-16,18-19,23H,9-11H2,2-7H3/b23-12+/t15-,16-,18+,19+/m0/s1
InChIKeyQVIFHYSJZLDZMV-UQYDKMANSA-N
MW435.59 g/mol
LogP3.81
Rot. Bonds12

About ethyl 2-[(1R,3R)-3-[[(2R,3S)-3-ethyl-2-methanimidoylpent-4-ynoyl]-methylamino]-1-methoxy-4-methylpentyl]-1,3-thiazole-4-carboxylate

ethyl 2-[(1R,3R)-3-[[(2R,3S)-3-ethyl-2-methanimidoylpent-4-ynoyl]-methylamino]-1-methoxy-4-methylpentyl]-1,3-thiazole-4-carboxylate (PubChem CID 166699642) has the molecular formula C22H33N3O4S and a molecular weight of 435.59 g/mol. Its IUPAC name is ethyl 2-[(1R,3R)-3-[[(2R,3S)-3-ethyl-2-methanimidoylpent-4-ynoyl]-methylamino]-1-methoxy-4-methylpentyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(1R,3R)-3-[[(2R,3S)-3-ethyl-2-methanimidoylpent-4-ynoyl]-methylamino]-1-methoxy-4-methylpentyl]-1,3-thiazole-4-carboxylate
PubChem CID166699642
Molecular FormulaC22H33N3O4S
Molecular Weight435.59 g/mol
Exact Mass435.22
IUPAC Nameethyl 2-[(1R,3R)-3-[[(2R,3S)-3-ethyl-2-methanimidoylpent-4-ynoyl]-methylamino]-1-methoxy-4-methylpentyl]-1,3-thiazole-4-carboxylate
SMILES[H]/N=C/[C@H](C(=O)N(C)[C@H](C[C@@H](OC)c1nc(C(=O)OCC)cs1)C(C)C)[C@@H](C#C)CC
InChIInChI=1S/C22H33N3O4S/c1-8-15(9-2)16(12-23)21(26)25(6)18(14(4)5)11-19(28-7)20-24-17(13-30-20)22(27)29-10-3/h1,12-16,18-19,23H,9-11H2,2-7H3/b23-12+/t15-,16-,18+,19+/m0/s1
InChIKeyQVIFHYSJZLDZMV-UQYDKMANSA-N
XLogP3.81
TPSA92.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.59
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze ethyl 2-[(1R,3R)-3-[[(2R,3S)-3-ethyl-2-methanimidoylpent-4-ynoyl]-methylamino]-1-methoxy-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-[4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-prop-2-ynoxypentyl]-1,3-thiazole-4-carboxylate
CID 137407077
ethyl 2-[(1R,3R)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]-hex-5-ynylamino]-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]-1,3-thiazole-4-carboxylate
CID 156904111
ethyl 2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate
CID 160864893
ethyl 2-[(1R,3S)-3-[[(2S)-2-azido-3-methylpentanoyl]-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate
CID 123741675
ethyl 2-[(1R,3R)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]-hexylamino]-1-ethoxy-4-methylpentyl]-1,3-thiazole-4-carboxylate
CID 162529878
ethyl 2-[(1R,3R)-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-phenylmethoxypentyl]-1,3-thiazole-4-carboxylate
CID 137407060
ethyl 2-[(1R,3R)-3-[[(2S)-2-azido-3-methylpentanoyl]-propylamino]-1-(methoxymethoxy)-4-methylpentyl]-1,3-thiazole-4-carboxylate
CID 123476735
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-[3-[(2-amino-3-methylpentanoyl)-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate
CID 59515963
methyl 2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropylpropanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carboxylate
CID 134490256
ethyl 2-[(1R,3R)-3-[[(2S,3S)-2-azido-3-methylpentanoyl]-pent-4-ynoxyamino]-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]-1,3-thiazole-4-carboxylate
CID 156904089
methyl 2-[(1R,3R)-1-hydroxy-4-methyl-3-[methyl(2-methylpropanoyl)amino]pentyl]-1,3-thiazole-4-carboxylate
CID 90336414

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,3R)-3-[[(2R,3S)-3-ethyl-2-methanimidoylpent-4-ynoyl]-methylamino]-1-methoxy-4-methylpentyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[(1R,3R)-3-[[(2R,3S)-3-ethyl-2-methanimidoylpent-4-ynoyl]-methylamino]-1-methoxy-4-methylpentyl]-1,3-thiazole-4-carboxylate (CID 166699642) is ethyl 2-[(1R,3R)-3-[[(2R,3S)-3-ethyl-2-methanimidoylpent-4-ynoyl]-methylamino]-1-methoxy-4-methylpentyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[(1R,3R)-3-[[(2R,3S)-3-ethyl-2-methanimidoylpent-4-ynoyl]-methylamino]-1-methoxy-4-methylpentyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[(1R,3R)-3-[[(2R,3S)-3-ethyl-2-methanimidoylpent-4-ynoyl]-methylamino]-1-methoxy-4-methylpentyl]-1,3-thiazole-4-carboxylate is [H]/N=C/[C@H](C(=O)N(C)[C@H](C[C@@H](OC)c1nc(C(=O)OCC)cs1)C(C)C)[C@@H](C#C)CC.
What is the InChIKey of ethyl 2-[(1R,3R)-3-[[(2R,3S)-3-ethyl-2-methanimidoylpent-4-ynoyl]-methylamino]-1-methoxy-4-methylpentyl]-1,3-thiazole-4-carboxylate?
The InChIKey is QVIFHYSJZLDZMV-UQYDKMANSA-N. The full InChI is InChI=1S/C22H33N3O4S/c1-8-15(9-2)16(12-23)21(26)25(6)18(14(4)5)11-19(28-7)20-24-17(13-30-20)22(27)29-10-3/h1,12-16,18-19,23H,9-11H2,2-7H3/b23-12+/t15-,16-,18+,19+/m0/s1.
What are the key properties of ethyl 2-[(1R,3R)-3-[[(2R,3S)-3-ethyl-2-methanimidoylpent-4-ynoyl]-methylamino]-1-methoxy-4-methylpentyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[(1R,3R)-3-[[(2R,3S)-3-ethyl-2-methanimidoylpent-4-ynoyl]-methylamino]-1-methoxy-4-methylpentyl]-1,3-thiazole-4-carboxylate has a molecular weight of 435.59 g/mol, XLogP of 3.81, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R,3R)-3-[[(2R,3S)-3-ethyl-2-methanimidoylpent-4-ynoyl]-methylamino]-1-methoxy-4-methylpentyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 166699642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).