tert-butyl (4S,5R)-5-[[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]methyl]-4-[[4-(5-methoxy-5-oxopentoxy)phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C35H50N2O10S — CID 70954176

IUPACtert-butyl (4S,5R)-5-[[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]methyl]-4-[[4-(5-methoxy-5-oxopentoxy)phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCOC(=O)CCCCOc1ccc(C[C@H]2[C@@H](CN(CC(C)C)S(=O)(=O)c3ccc4c(c3)OCO4)OC(C)(C)N2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C35H50N2O10S/c1-24(2)21-36(48(40,41)27-16-17-29-30(20-27)45-23-44-29)22-31-28(37(35(6,7)46-31)33(39)47-34(3,4)5)19-25-12-14-26(15-13-25)43-18-10-9-11-32(38)42-8/h12-17,20,24,28,31H,9-11,18-19,21-23H2,1-8H3/t28-,31+/m0/s1
InChIKeyUKVQJERWWMEOCK-QCENPCRXSA-N
MW690.86 g/mol
LogP5.77
Rot. Bonds14

About tert-butyl (4S,5R)-5-[[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]methyl]-4-[[4-(5-methoxy-5-oxopentoxy)phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S,5R)-5-[[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]methyl]-4-[[4-(5-methoxy-5-oxopentoxy)phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 70954176) has the molecular formula C35H50N2O10S and a molecular weight of 690.86 g/mol. Its IUPAC name is tert-butyl (4S,5R)-5-[[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]methyl]-4-[[4-(5-methoxy-5-oxopentoxy)phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5R)-5-[[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]methyl]-4-[[4-(5-methoxy-5-oxopentoxy)phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID70954176
Molecular FormulaC35H50N2O10S
Molecular Weight690.86 g/mol
Exact Mass690.32
IUPAC Nametert-butyl (4S,5R)-5-[[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]methyl]-4-[[4-(5-methoxy-5-oxopentoxy)phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCOC(=O)CCCCOc1ccc(C[C@H]2[C@@H](CN(CC(C)C)S(=O)(=O)c3ccc4c(c3)OCO4)OC(C)(C)N2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C35H50N2O10S/c1-24(2)21-36(48(40,41)27-16-17-29-30(20-27)45-23-44-29)22-31-28(37(35(6,7)46-31)33(39)47-34(3,4)5)19-25-12-14-26(15-13-25)43-18-10-9-11-32(38)42-8/h12-17,20,24,28,31H,9-11,18-19,21-23H2,1-8H3/t28-,31+/m0/s1
InChIKeyUKVQJERWWMEOCK-QCENPCRXSA-N
XLogP5.77
TPSA130.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.86
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl (4S,5R)-5-[[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]methyl]-4-[[4-(5-methoxy-5-oxopentoxy)phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate with MolForge

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Related Compounds

tert-butyl (4S,5R)-5-[[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]methyl]-4-[[4-(4-methoxy-4-oxobutoxy)phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 59997233
tert-butyl (4S,5R)-5-[[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]methyl]-2,2-dimethyl-4-[(4-phenylmethoxyphenyl)methyl]-1,3-oxazolidine-3-carboxylate
CID 59997382
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4S,5R)-5-[[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]methyl]-4-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 59997372
2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl 5-[[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]methyl]-2,2-dimethyl-4-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-1,3-oxazolidine-3-carboxylate
CID 20774186
[(4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4S,5R)-5-[[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]methyl]-4-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 70954326
tert-butyl (4S,5R)-4-[[4-[[5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-1-benzothiophen-2-yl]methylamino]phenyl]methyl]-5-[[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 130403549
[(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4R,5S)-5-[[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]methyl]-2,2-dimethyl-4-[[4-[[4-(thiadiazol-4-yl)phenyl]methoxy]phenyl]methyl]-1,3-oxazolidine-3-carboxylate
CID 142033966
[(4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4S,5R)-5-[[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]methyl]-2,2-dimethyl-4-[[4-[[4-(thiadiazol-4-yl)phenyl]methoxy]phenyl]methyl]-1,3-oxazolidine-3-carboxylate
CID 70954182
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4S,5R)-5-[[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]methyl]-2,2-dimethyl-4-[[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methyl]-1,3-oxazolidine-3-carboxylate
CID 70954259
[(2S,3S)-1-[4-(4-aminobutoxy)phenyl]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxybutan-2-yl]carbamic acid
CID 69013535
tert-butyl (4S,5R)-4-[[4-[2-(3-butoxycarbonyl-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)ethyl]phenyl]methyl]-2,2-dimethyl-5-[[2-methylpropyl-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]methyl]-1,3-oxazolidine-3-carboxylate
CID 130239568
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4S,5R)-5-[[1,3-benzodioxol-5-ylmethyl(2-methylpropyl)amino]methyl]-4-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 59997324

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5R)-5-[[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]methyl]-4-[[4-(5-methoxy-5-oxopentoxy)phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S,5R)-5-[[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]methyl]-4-[[4-(5-methoxy-5-oxopentoxy)phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 70954176) is tert-butyl (4S,5R)-5-[[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]methyl]-4-[[4-(5-methoxy-5-oxopentoxy)phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S,5R)-5-[[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]methyl]-4-[[4-(5-methoxy-5-oxopentoxy)phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S,5R)-5-[[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]methyl]-4-[[4-(5-methoxy-5-oxopentoxy)phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is COC(=O)CCCCOc1ccc(C[C@H]2[C@@H](CN(CC(C)C)S(=O)(=O)c3ccc4c(c3)OCO4)OC(C)(C)N2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (4S,5R)-5-[[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]methyl]-4-[[4-(5-methoxy-5-oxopentoxy)phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is UKVQJERWWMEOCK-QCENPCRXSA-N. The full InChI is InChI=1S/C35H50N2O10S/c1-24(2)21-36(48(40,41)27-16-17-29-30(20-27)45-23-44-29)22-31-28(37(35(6,7)46-31)33(39)47-34(3,4)5)19-25-12-14-26(15-13-25)43-18-10-9-11-32(38)42-8/h12-17,20,24,28,31H,9-11,18-19,21-23H2,1-8H3/t28-,31+/m0/s1.
What are the key properties of tert-butyl (4S,5R)-5-[[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]methyl]-4-[[4-(5-methoxy-5-oxopentoxy)phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S,5R)-5-[[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]methyl]-4-[[4-(5-methoxy-5-oxopentoxy)phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 690.86 g/mol, XLogP of 5.77, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,5R)-5-[[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]methyl]-4-[[4-(5-methoxy-5-oxopentoxy)phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 70954176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).