methyl 2-[(1S,2R)-1-[[5-bromo-2-[(1R)-2-tert-butylsulfanyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carbonyl]amino]-2-hydroxypropyl]-1,3-oxazole-4-carboxylate

C23H33BrN4O8S — CID 101494262

IUPACmethyl 2-[(1S,2R)-1-[[5-bromo-2-[(1R)-2-tert-butylsulfanyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carbonyl]amino]-2-hydroxypropyl]-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1coc([C@@H](NC(=O)c2nc([C@H](CSC(C)(C)C)NC(=O)OC(C)(C)C)oc2Br)[C@@H](C)O)n1
InChIInChI=1S/C23H33BrN4O8S/c1-11(29)14(19-25-12(9-34-19)20(31)33-8)27-17(30)15-16(24)35-18(28-15)13(10-37-23(5,6)7)26-21(32)36-22(2,3)4/h9,11,13-14,29H,10H2,1-8H3,(H,26,32)(H,27,30)/t11-,13+,14+/m1/s1
InChIKeyZIYNOEFVGGWMGU-XBFCOCLRSA-N
MW605.51 g/mol
LogP4.16
Rot. Bonds9

About methyl 2-[(1S,2R)-1-[[5-bromo-2-[(1R)-2-tert-butylsulfanyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carbonyl]amino]-2-hydroxypropyl]-1,3-oxazole-4-carboxylate

methyl 2-[(1S,2R)-1-[[5-bromo-2-[(1R)-2-tert-butylsulfanyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carbonyl]amino]-2-hydroxypropyl]-1,3-oxazole-4-carboxylate (PubChem CID 101494262) has the molecular formula C23H33BrN4O8S and a molecular weight of 605.51 g/mol. Its IUPAC name is methyl 2-[(1S,2R)-1-[[5-bromo-2-[(1R)-2-tert-butylsulfanyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carbonyl]amino]-2-hydroxypropyl]-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(1S,2R)-1-[[5-bromo-2-[(1R)-2-tert-butylsulfanyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carbonyl]amino]-2-hydroxypropyl]-1,3-oxazole-4-carboxylate
PubChem CID101494262
Molecular FormulaC23H33BrN4O8S
Molecular Weight605.51 g/mol
Exact Mass604.12
IUPAC Namemethyl 2-[(1S,2R)-1-[[5-bromo-2-[(1R)-2-tert-butylsulfanyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carbonyl]amino]-2-hydroxypropyl]-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1coc([C@@H](NC(=O)c2nc([C@H](CSC(C)(C)C)NC(=O)OC(C)(C)C)oc2Br)[C@@H](C)O)n1
InChIInChI=1S/C23H33BrN4O8S/c1-11(29)14(19-25-12(9-34-19)20(31)33-8)27-17(30)15-16(24)35-18(28-15)13(10-37-23(5,6)7)26-21(32)36-22(2,3)4/h9,11,13-14,29H,10H2,1-8H3,(H,26,32)(H,27,30)/t11-,13+,14+/m1/s1
InChIKeyZIYNOEFVGGWMGU-XBFCOCLRSA-N
XLogP4.16
TPSA166.02 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.51
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze methyl 2-[(1S,2R)-1-[[5-bromo-2-[(1R)-2-tert-butylsulfanyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carbonyl]amino]-2-hydroxypropyl]-1,3-oxazole-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3-oxazole-4-carboxylate
CID 10686554
tert-butyl N-[(1R)-2-tert-butylsulfanyl-1-(4-carbamoyl-5-methyl-1,3-oxazol-2-yl)ethyl]carbamate
CID 51357627
methyl 2-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazol-4-yl]-1,3-oxazole-4-carboxylate
CID 102444482
methyl 5-[2-[4-methoxycarbonyl-2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-oxazol-5-yl]ethyl]-2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-oxazole-4-carboxylate
CID 6709754
methyl 2-(1-bromo-2-methylpropyl)-1,3-oxazole-4-carboxylate
CID 10515587
tert-butyl N-[(1S)-1-[4-[4-(carbamoylamino)butylcarbamoyl]-1,3-oxazol-2-yl]-3-methylbutyl]carbamate
CID 138747383
tert-butyl N-[(1R)-2-tert-butylsulfanyl-1-[4-(4-cyano-5-methyl-1,3-oxazol-2-yl)-5-methyl-1,3-oxazol-2-yl]ethyl]carbamate
CID 51357630
methyl 2-[(1S)-1-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-oxazole-4-carbonyl]amino]-2-phenylmethoxyethyl]-1,3-oxazole-4-carboxylate
CID 102207843
methyl 5-methyl-2-[(1S,2S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3-oxazole-4-carboxylate
CID 15867252
benzyl 2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropyl]-1,3-oxazole-4-carboxylate
CID 22961318
methyl 2-[(1S)-1-acetamidoethyl]-1,3-oxazole-4-carboxylate
CID 70848419
tert-butyl N-[(1S)-1-[4-[4-[[amino(nitramido)methylidene]amino]butylcarbamoyl]-1,3-oxazol-2-yl]-3-methylbutyl]carbamate
CID 138747742

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,2R)-1-[[5-bromo-2-[(1R)-2-tert-butylsulfanyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carbonyl]amino]-2-hydroxypropyl]-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl 2-[(1S,2R)-1-[[5-bromo-2-[(1R)-2-tert-butylsulfanyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carbonyl]amino]-2-hydroxypropyl]-1,3-oxazole-4-carboxylate (CID 101494262) is methyl 2-[(1S,2R)-1-[[5-bromo-2-[(1R)-2-tert-butylsulfanyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carbonyl]amino]-2-hydroxypropyl]-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl 2-[(1S,2R)-1-[[5-bromo-2-[(1R)-2-tert-butylsulfanyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carbonyl]amino]-2-hydroxypropyl]-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl 2-[(1S,2R)-1-[[5-bromo-2-[(1R)-2-tert-butylsulfanyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carbonyl]amino]-2-hydroxypropyl]-1,3-oxazole-4-carboxylate is COC(=O)c1coc([C@@H](NC(=O)c2nc([C@H](CSC(C)(C)C)NC(=O)OC(C)(C)C)oc2Br)[C@@H](C)O)n1.
What is the InChIKey of methyl 2-[(1S,2R)-1-[[5-bromo-2-[(1R)-2-tert-butylsulfanyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carbonyl]amino]-2-hydroxypropyl]-1,3-oxazole-4-carboxylate?
The InChIKey is ZIYNOEFVGGWMGU-XBFCOCLRSA-N. The full InChI is InChI=1S/C23H33BrN4O8S/c1-11(29)14(19-25-12(9-34-19)20(31)33-8)27-17(30)15-16(24)35-18(28-15)13(10-37-23(5,6)7)26-21(32)36-22(2,3)4/h9,11,13-14,29H,10H2,1-8H3,(H,26,32)(H,27,30)/t11-,13+,14+/m1/s1.
What are the key properties of methyl 2-[(1S,2R)-1-[[5-bromo-2-[(1R)-2-tert-butylsulfanyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carbonyl]amino]-2-hydroxypropyl]-1,3-oxazole-4-carboxylate?
methyl 2-[(1S,2R)-1-[[5-bromo-2-[(1R)-2-tert-butylsulfanyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carbonyl]amino]-2-hydroxypropyl]-1,3-oxazole-4-carboxylate has a molecular weight of 605.51 g/mol, XLogP of 4.16, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,2R)-1-[[5-bromo-2-[(1R)-2-tert-butylsulfanyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carbonyl]amino]-2-hydroxypropyl]-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 101494262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).