methyl (2S)-2-[[[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]carbamothioyl]amino]-2-phenylacetate

C27H32F2N6O5S — CID 10054139

IUPACmethyl (2S)-2-[[[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]carbamothioyl]amino]-2-phenylacetate
SMILESCOC(=O)[C@@H](NC(=S)N(NC(=O)OC(C)(C)C)[C@H](C)[C@](O)(Cn1cncn1)c1ccc(F)cc1F)c1ccccc1
InChIInChI=1S/C27H32F2N6O5S/c1-17(27(38,14-34-16-30-15-31-34)20-12-11-19(28)13-21(20)29)35(33-25(37)40-26(2,3)4)24(41)32-22(23(36)39-5)18-9-7-6-8-10-18/h6-13,15-17,22,38H,14H2,1-5H3,(H,32,41)(H,33,37)/t17-,22+,27-/m1/s1
InChIKeyZJVDFBZGYXPLPY-LGKCOBPISA-N
MW590.65 g/mol
LogP3.36
Rot. Bonds8

About methyl (2S)-2-[[[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]carbamothioyl]amino]-2-phenylacetate

methyl (2S)-2-[[[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]carbamothioyl]amino]-2-phenylacetate (PubChem CID 10054139) has the molecular formula C27H32F2N6O5S and a molecular weight of 590.65 g/mol. Its IUPAC name is methyl (2S)-2-[[[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]carbamothioyl]amino]-2-phenylacetate.

Molecular Properties

Compound Namemethyl (2S)-2-[[[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]carbamothioyl]amino]-2-phenylacetate
PubChem CID10054139
Molecular FormulaC27H32F2N6O5S
Molecular Weight590.65 g/mol
Exact Mass590.21
IUPAC Namemethyl (2S)-2-[[[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]carbamothioyl]amino]-2-phenylacetate
SMILESCOC(=O)[C@@H](NC(=S)N(NC(=O)OC(C)(C)C)[C@H](C)[C@](O)(Cn1cncn1)c1ccc(F)cc1F)c1ccccc1
InChIInChI=1S/C27H32F2N6O5S/c1-17(27(38,14-34-16-30-15-31-34)20-12-11-19(28)13-21(20)29)35(33-25(37)40-26(2,3)4)24(41)32-22(23(36)39-5)18-9-7-6-8-10-18/h6-13,15-17,22,38H,14H2,1-5H3,(H,32,41)(H,33,37)/t17-,22+,27-/m1/s1
InChIKeyZJVDFBZGYXPLPY-LGKCOBPISA-N
XLogP3.36
TPSA130.84 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.65
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze methyl (2S)-2-[[[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]carbamothioyl]amino]-2-phenylacetate with MolForge

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Related Compounds

2-[[[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]carbamothioyl]amino]-2-phenylpropanoic acid
CID 87913365
tert-butyl N-[[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-(quinolin-3-ylcarbamothioyl)amino]carbamate
CID 10030903
tert-butyl N-[[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-[[4-(trifluoromethyl)phenyl]carbamothioyl]amino]carbamate
CID 91373320
tert-butyl N-[[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]amino]carbamate
CID 11717915
1-fluorobutyl N-[[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-[[4-(trifluoromethoxy)phenyl]carbamothioyl]amino]carbamate
CID 87969777
(2R)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 58961300
3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanoic acid
CID 15196322
3-(2,4-difluorophenyl)-3-hydroxy-N,2-dimethyl-4-(1,2,4-triazol-1-yl)butanamide
CID 70521324
(2R,3R)-3-[benzyl(2-hydroxyethyl)amino]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 67618094
3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-N'-methoxybenzenecarboximidamide
CID 173310393
N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-N-methylmethanesulfonamide
CID 54574511
(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal
CID 10588875

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]carbamothioyl]amino]-2-phenylacetate?
The IUPAC name of methyl (2S)-2-[[[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]carbamothioyl]amino]-2-phenylacetate (CID 10054139) is methyl (2S)-2-[[[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]carbamothioyl]amino]-2-phenylacetate.
What is the SMILES notation for methyl (2S)-2-[[[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]carbamothioyl]amino]-2-phenylacetate?
The canonical SMILES for methyl (2S)-2-[[[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]carbamothioyl]amino]-2-phenylacetate is COC(=O)[C@@H](NC(=S)N(NC(=O)OC(C)(C)C)[C@H](C)[C@](O)(Cn1cncn1)c1ccc(F)cc1F)c1ccccc1.
What is the InChIKey of methyl (2S)-2-[[[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]carbamothioyl]amino]-2-phenylacetate?
The InChIKey is ZJVDFBZGYXPLPY-LGKCOBPISA-N. The full InChI is InChI=1S/C27H32F2N6O5S/c1-17(27(38,14-34-16-30-15-31-34)20-12-11-19(28)13-21(20)29)35(33-25(37)40-26(2,3)4)24(41)32-22(23(36)39-5)18-9-7-6-8-10-18/h6-13,15-17,22,38H,14H2,1-5H3,(H,32,41)(H,33,37)/t17-,22+,27-/m1/s1.
What are the key properties of methyl (2S)-2-[[[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]carbamothioyl]amino]-2-phenylacetate?
methyl (2S)-2-[[[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]carbamothioyl]amino]-2-phenylacetate has a molecular weight of 590.65 g/mol, XLogP of 3.36, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]carbamothioyl]amino]-2-phenylacetate is sourced from PubChem (CID 10054139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).