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

C60H93LiN2O16 — CID 157345976

IUPAClithium;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
SMILESCC(C)[C@@H]1C[C@@H]([C@@H]2C[C@@H](C(C)C)C(=O)N2C(=O)OC(C)(C)C)OC1=O.COCCCOc1c[c-]ccc1OC.COCCCOc1cc(C(=O)C(C[C@H](NC(=O)OC(C)(C)C)[C@@H]2C[C@@H](C(C)C)C(=O)O2)C(C)C)ccc1OC.[Li+]
InChIInChI=1S/C30H47NO8.C19H31NO5.C11H15O3.Li/c1-18(2)21(27(32)20-11-12-24(36-9)26(15-20)37-14-10-13-35-8)16-23(31-29(34)39-30(5,6)7)25-17-22(19(3)4)28(33)38-25;1-10(2)12-8-14(15-9-13(11(3)4)17(22)24-15)20(16(12)21)18(23)25-19(5,6)7;1-12-8-5-9-14-11-7-4-3-6-10(11)13-2;/h11-12,15,18-19,21-23,25H,10,13-14,16-17H2,1-9H3,(H,31,34);10-15H,8-9H2,1-7H3;3,6-7H,5,8-9H2,1-2H3;/q;;-1;+1/t21?,22-,23-,25-;12-,13-,14-,15-;;/m00../s1
InChIKeyJIMCYSFREBYKAJ-VFVFRVPYSA-N
MW1105.34 g/mol
LogP7.73
Rot. Bonds23

About 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

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 (PubChem CID 157345976) has the molecular formula C60H93LiN2O16 and a molecular weight of 1105.34 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namelithium;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
PubChem CID157345976
Molecular FormulaC60H93LiN2O16
Molecular Weight1105.34 g/mol
Exact Mass1104.67
IUPAC Namelithium;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
SMILESCC(C)[C@@H]1C[C@@H]([C@@H]2C[C@@H](C(C)C)C(=O)N2C(=O)OC(C)(C)C)OC1=O.COCCCOc1c[c-]ccc1OC.COCCCOc1cc(C(=O)C(C[C@H](NC(=O)OC(C)(C)C)[C@@H]2C[C@@H](C(C)C)C(=O)O2)C(C)C)ccc1OC.[Li+]
InChIInChI=1S/C30H47NO8.C19H31NO5.C11H15O3.Li/c1-18(2)21(27(32)20-11-12-24(36-9)26(15-20)37-14-10-13-35-8)16-23(31-29(34)39-30(5,6)7)25-17-22(19(3)4)28(33)38-25;1-10(2)12-8-14(15-9-13(11(3)4)17(22)24-15)20(16(12)21)18(23)25-19(5,6)7;1-12-8-5-9-14-11-7-4-3-6-10(11)13-2;/h11-12,15,18-19,21-23,25H,10,13-14,16-17H2,1-9H3,(H,31,34);10-15H,8-9H2,1-7H3;3,6-7H,5,8-9H2,1-2H3;/q;;-1;+1/t21?,22-,23-,25-;12-,13-,14-,15-;;/m00../s1
InChIKeyJIMCYSFREBYKAJ-VFVFRVPYSA-N
XLogP7.73
TPSA209.99 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds23
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001105.34
LogP ≤ 57.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
(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
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
[(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
(3S,5S)-5-[(1S,3S)-1-amino-3-[4-methoxy-3-(3-methoxypropoxy)benzoyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one
CID 52919455
[(1R,3S)-3-[4-methoxy-3-(3-methoxypropoxy)benzoyl]-4-methyl-1-[(2R,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl] methanesulfonate
CID 53233631
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)-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
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
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
tert-butyl 2-[4-methoxy-3-(3-methoxypropoxy)phenyl]-5-(5-oxo-4-propan-2-yloxolan-2-yl)-3-propan-2-ylpyrrolidine-1-carboxylate
CID 73173860
tert-butyl (3S,5S)-2-[4-methoxy-3-(3-methoxypropoxy)phenyl]-5-[(2R,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylpyrrolidine-1-carboxylate
CID 53232628

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)[C@@H]1C[C@@H]([C@@H]2C[C@@H](C(C)C)C(=O)N2C(=O)OC(C)(C)C)OC1=O.COCCCOc1c[c-]ccc1OC.COCCCOc1cc(C(=O)C(C[C@H](NC(=O)OC(C)(C)C)[C@@H]2C[C@@H](C(C)C)C(=O)O2)C(C)C)ccc1OC.[Li+].
What is the InChIKey of 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?
The InChIKey is JIMCYSFREBYKAJ-VFVFRVPYSA-N. The full InChI is InChI=1S/C30H47NO8.C19H31NO5.C11H15O3.Li/c1-18(2)21(27(32)20-11-12-24(36-9)26(15-20)37-14-10-13-35-8)16-23(31-29(34)39-30(5,6)7)25-17-22(19(3)4)28(33)38-25;1-10(2)12-8-14(15-9-13(11(3)4)17(22)24-15)20(16(12)21)18(23)25-19(5,6)7;1-12-8-5-9-14-11-7-4-3-6-10(11)13-2;/h11-12,15,18-19,21-23,25H,10,13-14,16-17H2,1-9H3,(H,31,34);10-15H,8-9H2,1-7H3;3,6-7H,5,8-9H2,1-2H3;/q;;-1;+1/t21?,22-,23-,25-;12-,13-,14-,15-;;/m00../s1.
What are the key properties of 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?
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 has a molecular weight of 1105.34 g/mol, XLogP of 7.73, 23 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157345976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).