O-[(2S,4S)-1-[4-methoxy-3-(3-methoxypropoxy)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutyl] imidazole-1-carbothioate

C34H51N3O8S — CID 59426826

IUPACO-[(2S,4S)-1-[4-methoxy-3-(3-methoxypropoxy)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutyl] imidazole-1-carbothioate
SMILESCOCCCOc1cc(C(OC(=S)n2ccnc2)[C@@H](C[C@H](NC(=O)OC(C)(C)C)[C@@H]2C[C@@H](C(C)C)C(=O)O2)C(C)C)ccc1OC
InChIInChI=1S/C34H51N3O8S/c1-21(2)24(18-26(36-32(39)45-34(5,6)7)28-19-25(22(3)4)31(38)43-28)30(44-33(46)37-14-13-35-20-37)23-11-12-27(41-9)29(17-23)42-16-10-15-40-8/h11-14,17,20-22,24-26,28,30H,10,15-16,18-19H2,1-9H3,(H,36,39)/t24-,25-,26-,28-,30?/m0/s1
InChIKeyAVUAOYGGSDQBDQ-DUNZHPBOSA-N
MW661.86 g/mol
LogP6.34
Rot. Bonds15

About O-[(2S,4S)-1-[4-methoxy-3-(3-methoxypropoxy)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutyl] imidazole-1-carbothioate

O-[(2S,4S)-1-[4-methoxy-3-(3-methoxypropoxy)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutyl] imidazole-1-carbothioate (PubChem CID 59426826) has the molecular formula C34H51N3O8S and a molecular weight of 661.86 g/mol. Its IUPAC name is O-[(2S,4S)-1-[4-methoxy-3-(3-methoxypropoxy)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutyl] imidazole-1-carbothioate.

Molecular Properties

Compound NameO-[(2S,4S)-1-[4-methoxy-3-(3-methoxypropoxy)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutyl] imidazole-1-carbothioate
PubChem CID59426826
Molecular FormulaC34H51N3O8S
Molecular Weight661.86 g/mol
Exact Mass661.34
IUPAC NameO-[(2S,4S)-1-[4-methoxy-3-(3-methoxypropoxy)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutyl] imidazole-1-carbothioate
SMILESCOCCCOc1cc(C(OC(=S)n2ccnc2)[C@@H](C[C@H](NC(=O)OC(C)(C)C)[C@@H]2C[C@@H](C(C)C)C(=O)O2)C(C)C)ccc1OC
InChIInChI=1S/C34H51N3O8S/c1-21(2)24(18-26(36-32(39)45-34(5,6)7)28-19-25(22(3)4)31(38)43-28)30(44-33(46)37-14-13-35-20-37)23-11-12-27(41-9)29(17-23)42-16-10-15-40-8/h11-14,17,20-22,24-26,28,30H,10,15-16,18-19H2,1-9H3,(H,36,39)/t24-,25-,26-,28-,30?/m0/s1
InChIKeyAVUAOYGGSDQBDQ-DUNZHPBOSA-N
XLogP6.34
TPSA119.37 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500661.86
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze O-[(2S,4S)-1-[4-methoxy-3-(3-methoxypropoxy)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutyl] imidazole-1-carbothioate with MolForge

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Related Compounds

[(2S,4S)-1-[4-methoxy-3-(3-methoxypropoxy)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutyl] methyl carbonate
CID 165366075
tert-butyl N-[(1S,3S)-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate
CID 11649505
benzyl N-[(1S,3S)-3-[hydroxy-[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate
CID 59426847
tert-butyl N-[(1S,3S)-4-(1H-indol-6-yl)-7-methoxy-1-[(4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylheptyl]carbamate
CID 69176475
tert-butyl N-[(1S,3R)-3-[[4-fluoro-3-(3-methoxypropoxy)phenyl]methyl]-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate
CID 67090189
tert-butyl N-[(1S,3R)-5-[4-fluoro-2-(3-methoxypropoxy)anilino]-5-oxo-1-[(2R,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylpentyl]carbamate
CID 53340873
tert-butyl N-[(1S,3R)-5-[[5-(3-methoxypropoxy)-2,3-dihydro-1H-inden-4-yl]amino]-5-oxo-1-[(2R,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylpentyl]carbamate
CID 53340747
lithium;tert-butyl N-[(1S)-3-[4-methoxy-3-(3-methoxypropoxy)benzoyl]-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate;tert-butyl (3S,5S)-2-oxo-5-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylpyrrolidine-1-carboxylate;1-methoxy-2-(3-methoxypropoxy)benzene-4-ide
CID 157345976
(3S,5S)-5-[(1S,3S)-3-[4-methoxy-3-(3-methoxypropoxy)benzoyl]-4-methyl-1-[[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]amino]pentyl]-3-propan-2-yloxolan-2-one
CID 163964783
N-[(1S,3S)-3-[4-methoxy-3-(3-methoxypropoxy)benzoyl]-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]-2-phenylacetamide
CID 52919454
[(1S,4S)-4-azido-1-[4-fluoro-3-(3-methoxypropoxy)phenyl]-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutyl] 2-methylpropanoate
CID 86634914
3-amino-2,2-dimethylpropanamide;tert-butyl N-[(3S,5S,6S,8S)-13-amino-6-hydroxy-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,12,12-trimethyl-9,13-dioxo-8-propan-2-yltridecan-5-yl]carbamate;tert-butyl N-[(1S,3S)-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate;carbon dioxide;heptane;methane
CID 159589906

Frequently Asked Questions

What is the IUPAC name of O-[(2S,4S)-1-[4-methoxy-3-(3-methoxypropoxy)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutyl] imidazole-1-carbothioate?
The IUPAC name of O-[(2S,4S)-1-[4-methoxy-3-(3-methoxypropoxy)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutyl] imidazole-1-carbothioate (CID 59426826) is O-[(2S,4S)-1-[4-methoxy-3-(3-methoxypropoxy)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutyl] imidazole-1-carbothioate.
What is the SMILES notation for O-[(2S,4S)-1-[4-methoxy-3-(3-methoxypropoxy)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutyl] imidazole-1-carbothioate?
The canonical SMILES for O-[(2S,4S)-1-[4-methoxy-3-(3-methoxypropoxy)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutyl] imidazole-1-carbothioate is COCCCOc1cc(C(OC(=S)n2ccnc2)[C@@H](C[C@H](NC(=O)OC(C)(C)C)[C@@H]2C[C@@H](C(C)C)C(=O)O2)C(C)C)ccc1OC.
What is the InChIKey of O-[(2S,4S)-1-[4-methoxy-3-(3-methoxypropoxy)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutyl] imidazole-1-carbothioate?
The InChIKey is AVUAOYGGSDQBDQ-DUNZHPBOSA-N. The full InChI is InChI=1S/C34H51N3O8S/c1-21(2)24(18-26(36-32(39)45-34(5,6)7)28-19-25(22(3)4)31(38)43-28)30(44-33(46)37-14-13-35-20-37)23-11-12-27(41-9)29(17-23)42-16-10-15-40-8/h11-14,17,20-22,24-26,28,30H,10,15-16,18-19H2,1-9H3,(H,36,39)/t24-,25-,26-,28-,30?/m0/s1.
What are the key properties of O-[(2S,4S)-1-[4-methoxy-3-(3-methoxypropoxy)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutyl] imidazole-1-carbothioate?
O-[(2S,4S)-1-[4-methoxy-3-(3-methoxypropoxy)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutyl] imidazole-1-carbothioate has a molecular weight of 661.86 g/mol, XLogP of 6.34, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(2S,4S)-1-[4-methoxy-3-(3-methoxypropoxy)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutyl] imidazole-1-carbothioate is sourced from PubChem (CID 59426826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).