tert-butyl N-[(3R,4S,5S)-1-[[(2R,3R,4S,5R)-5-(benzylcarbamoyl)-3,4-dimethoxyoxolan-2-yl]methylamino]-3-hydroxy-5-methyl-1-oxoheptan-4-yl]-N-methylcarbamate;2,2,2-trifluoroacetic acid

C31H48F3N3O10 — CID 66556720

IUPACtert-butyl N-[(3R,4S,5S)-1-[[(2R,3R,4S,5R)-5-(benzylcarbamoyl)-3,4-dimethoxyoxolan-2-yl]methylamino]-3-hydroxy-5-methyl-1-oxoheptan-4-yl]-N-methylcarbamate;2,2,2-trifluoroacetic acid
SMILESCC[C@H](C)[C@@H]([C@H](O)CC(=O)NC[C@H]1O[C@@H](C(=O)NCc2ccccc2)[C@@H](OC)[C@@H]1OC)N(C)C(=O)OC(C)(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C29H47N3O8.C2HF3O2/c1-9-18(2)23(32(6)28(36)40-29(3,4)5)20(33)15-22(34)30-17-21-24(37-7)25(38-8)26(39-21)27(35)31-16-19-13-11-10-12-14-19;3-2(4,5)1(6)7/h10-14,18,20-21,23-26,33H,9,15-17H2,1-8H3,(H,30,34)(H,31,35);(H,6,7)/t18-,20+,21+,23-,24+,25-,26+;/m0./s1
InChIKeyUKWAVBQAFYABFI-CGFSGIJMSA-N
MW679.73 g/mol
LogP2.88
Rot. Bonds13

About tert-butyl N-[(3R,4S,5S)-1-[[(2R,3R,4S,5R)-5-(benzylcarbamoyl)-3,4-dimethoxyoxolan-2-yl]methylamino]-3-hydroxy-5-methyl-1-oxoheptan-4-yl]-N-methylcarbamate;2,2,2-trifluoroacetic acid

tert-butyl N-[(3R,4S,5S)-1-[[(2R,3R,4S,5R)-5-(benzylcarbamoyl)-3,4-dimethoxyoxolan-2-yl]methylamino]-3-hydroxy-5-methyl-1-oxoheptan-4-yl]-N-methylcarbamate;2,2,2-trifluoroacetic acid (PubChem CID 66556720) has the molecular formula C31H48F3N3O10 and a molecular weight of 679.73 g/mol. Its IUPAC name is tert-butyl N-[(3R,4S,5S)-1-[[(2R,3R,4S,5R)-5-(benzylcarbamoyl)-3,4-dimethoxyoxolan-2-yl]methylamino]-3-hydroxy-5-methyl-1-oxoheptan-4-yl]-N-methylcarbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nametert-butyl N-[(3R,4S,5S)-1-[[(2R,3R,4S,5R)-5-(benzylcarbamoyl)-3,4-dimethoxyoxolan-2-yl]methylamino]-3-hydroxy-5-methyl-1-oxoheptan-4-yl]-N-methylcarbamate;2,2,2-trifluoroacetic acid
PubChem CID66556720
Molecular FormulaC31H48F3N3O10
Molecular Weight679.73 g/mol
Exact Mass679.33
IUPAC Nametert-butyl N-[(3R,4S,5S)-1-[[(2R,3R,4S,5R)-5-(benzylcarbamoyl)-3,4-dimethoxyoxolan-2-yl]methylamino]-3-hydroxy-5-methyl-1-oxoheptan-4-yl]-N-methylcarbamate;2,2,2-trifluoroacetic acid
SMILESCC[C@H](C)[C@@H]([C@H](O)CC(=O)NC[C@H]1O[C@@H](C(=O)NCc2ccccc2)[C@@H](OC)[C@@H]1OC)N(C)C(=O)OC(C)(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C29H47N3O8.C2HF3O2/c1-9-18(2)23(32(6)28(36)40-29(3,4)5)20(33)15-22(34)30-17-21-24(37-7)25(38-8)26(39-21)27(35)31-16-19-13-11-10-12-14-19;3-2(4,5)1(6)7/h10-14,18,20-21,23-26,33H,9,15-17H2,1-8H3,(H,30,34)(H,31,35);(H,6,7)/t18-,20+,21+,23-,24+,25-,26+;/m0./s1
InChIKeyUKWAVBQAFYABFI-CGFSGIJMSA-N
XLogP2.88
TPSA172.96 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500679.73
LogP ≤ 52.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[(3R,4S,5S)-1-[[(2R,3R,4S,5R)-5-(benzylcarbamoyl)-3,4-dimethoxyoxolan-2-yl]methylamino]-3-hydroxy-5-methyl-1-oxoheptan-4-yl]-N-methylcarbamate;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

tert-butyl N-[[(2R,3R,4S,5R)-5-(benzylcarbamoyl)-3,4-dimethoxyoxolan-2-yl]methyl]carbamate
CID 66555542
tert-butyl N-[(2R)-1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate
CID 10494880
(3R)-N-benzyl-3-hydroxypentanamide
CID 130658384
tert-butyl (2R,3S,4R,5R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,4-bis(phenylmethoxy)oxolane-2-carboxylate
CID 102331957
benzyl (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 122715456
(2R)-3-amino-N-benzyl-2-hydroxypentanamide;2,2,2-trifluoroacetic acid
CID 131737762
tert-butyl (3R,4S,5S)-4-[[(2S)-1-[[(2S,3R)-3-hydroxy-2-[methyl(phenylmethoxycarbonyl)amino]butanoyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methoxy-5-methylheptanoate
CID 70980653
(2R,3R)-N-benzyl-3-(4-methoxyphenyl)oxirane-2-carboxamide
CID 135481416
2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylmethoxybutanoic acid
CID 4623807
(3R)-3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-phenylbutanoic acid;2,2,2-trifluoroacetic acid
CID 159062174
methoxymethylbenzene;methyl 2-[2-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]propanoylamino]acetate
CID 143769720
tert-butyl N-[4-[[amino(anilino)methylidene]amino]butan-2-yl]-N-methylcarbamate;hydroiodide
CID 111118023

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,4S,5S)-1-[[(2R,3R,4S,5R)-5-(benzylcarbamoyl)-3,4-dimethoxyoxolan-2-yl]methylamino]-3-hydroxy-5-methyl-1-oxoheptan-4-yl]-N-methylcarbamate;2,2,2-trifluoroacetic acid?
The IUPAC name of tert-butyl N-[(3R,4S,5S)-1-[[(2R,3R,4S,5R)-5-(benzylcarbamoyl)-3,4-dimethoxyoxolan-2-yl]methylamino]-3-hydroxy-5-methyl-1-oxoheptan-4-yl]-N-methylcarbamate;2,2,2-trifluoroacetic acid (CID 66556720) is tert-butyl N-[(3R,4S,5S)-1-[[(2R,3R,4S,5R)-5-(benzylcarbamoyl)-3,4-dimethoxyoxolan-2-yl]methylamino]-3-hydroxy-5-methyl-1-oxoheptan-4-yl]-N-methylcarbamate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for tert-butyl N-[(3R,4S,5S)-1-[[(2R,3R,4S,5R)-5-(benzylcarbamoyl)-3,4-dimethoxyoxolan-2-yl]methylamino]-3-hydroxy-5-methyl-1-oxoheptan-4-yl]-N-methylcarbamate;2,2,2-trifluoroacetic acid?
The canonical SMILES for tert-butyl N-[(3R,4S,5S)-1-[[(2R,3R,4S,5R)-5-(benzylcarbamoyl)-3,4-dimethoxyoxolan-2-yl]methylamino]-3-hydroxy-5-methyl-1-oxoheptan-4-yl]-N-methylcarbamate;2,2,2-trifluoroacetic acid is CC[C@H](C)[C@@H]([C@H](O)CC(=O)NC[C@H]1O[C@@H](C(=O)NCc2ccccc2)[C@@H](OC)[C@@H]1OC)N(C)C(=O)OC(C)(C)C.O=C(O)C(F)(F)F.
What is the InChIKey of tert-butyl N-[(3R,4S,5S)-1-[[(2R,3R,4S,5R)-5-(benzylcarbamoyl)-3,4-dimethoxyoxolan-2-yl]methylamino]-3-hydroxy-5-methyl-1-oxoheptan-4-yl]-N-methylcarbamate;2,2,2-trifluoroacetic acid?
The InChIKey is UKWAVBQAFYABFI-CGFSGIJMSA-N. The full InChI is InChI=1S/C29H47N3O8.C2HF3O2/c1-9-18(2)23(32(6)28(36)40-29(3,4)5)20(33)15-22(34)30-17-21-24(37-7)25(38-8)26(39-21)27(35)31-16-19-13-11-10-12-14-19;3-2(4,5)1(6)7/h10-14,18,20-21,23-26,33H,9,15-17H2,1-8H3,(H,30,34)(H,31,35);(H,6,7)/t18-,20+,21+,23-,24+,25-,26+;/m0./s1.
What are the key properties of tert-butyl N-[(3R,4S,5S)-1-[[(2R,3R,4S,5R)-5-(benzylcarbamoyl)-3,4-dimethoxyoxolan-2-yl]methylamino]-3-hydroxy-5-methyl-1-oxoheptan-4-yl]-N-methylcarbamate;2,2,2-trifluoroacetic acid?
tert-butyl N-[(3R,4S,5S)-1-[[(2R,3R,4S,5R)-5-(benzylcarbamoyl)-3,4-dimethoxyoxolan-2-yl]methylamino]-3-hydroxy-5-methyl-1-oxoheptan-4-yl]-N-methylcarbamate;2,2,2-trifluoroacetic acid has a molecular weight of 679.73 g/mol, XLogP of 2.88, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,4S,5S)-1-[[(2R,3R,4S,5R)-5-(benzylcarbamoyl)-3,4-dimethoxyoxolan-2-yl]methylamino]-3-hydroxy-5-methyl-1-oxoheptan-4-yl]-N-methylcarbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66556720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).