1-(3-aminophenyl)ethanone;benzyl N-[(1S,2R,3R,4R,5S)-5-(3-acetylanilino)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(dimethylcarbamoylamino)-4-ethyl-3,4-dihydroxy-3-methylcyclopentyl]carbamate;benzyl N-[(1R,2R,3R,4R,5R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(dimethylcarbamoylamino)-5-ethyl-4-hydroxy-4-methyl-6-oxabicyclo[3.1.0]hexan-2-yl]carbamate;scandium;tris(trifluoromethanesulfonic acid)

C73H111F9N8O23S3ScSi2 — CID 160583736

IUPAC1-(3-aminophenyl)ethanone;benzyl N-[(1S,2R,3R,4R,5S)-5-(3-acetylanilino)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(dimethylcarbamoylamino)-4-ethyl-3,4-dihydroxy-3-methylcyclopentyl]carbamate;benzyl N-[(1R,2R,3R,4R,5R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(dimethylcarbamoylamino)-5-ethyl-4-hydroxy-4-methyl-6-oxabicyclo[3.1.0]hexan-2-yl]carbamate;scandium;tris(trifluoromethanesulfonic acid)
SMILESCC(=O)c1cccc(N)c1.CC[C@@]1(O)[C@@H](Nc2cccc(C(C)=O)c2)[C@H](NC(=O)OCc2ccccc2)[C@@](NC(=O)N(C)C)([C@H](C)O[Si](C)(C)C(C)(C)C)[C@@]1(C)O.CC[C@@]12O[C@@H]1[C@H](NC(=O)OCc1ccccc1)[C@@](NC(=O)N(C)C)([C@H](C)O[Si](C)(C)C(C)(C)C)[C@@]2(C)O.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F.[Sc]
InChIInChI=1S/C35H54N4O7Si.C27H45N3O6Si.C8H9NO.3CHF3O3S.Sc/c1-12-34(44)28(36-27-20-16-19-26(21-27)23(2)40)29(37-31(42)45-22-25-17-14-13-15-18-25)35(33(34,7)43,38-30(41)39(8)9)24(3)46-47(10,11)32(4,5)6;1-11-26-21(35-26)20(28-23(32)34-17-19-15-13-12-14-16-19)27(25(26,6)33,29-22(31)30(7)8)18(2)36-37(9,10)24(3,4)5;1-6(10)7-3-2-4-8(9)5-7;3*2-1(3,4)8(5,6)7;/h13-21,24,28-29,36,43-44H,12,22H2,1-11H3,(H,37,42)(H,38,41);12-16,18,20-21,33H,11,17H2,1-10H3,(H,28,32)(H,29,31);2-5H,9H2,1H3;3*(H,5,6,7);/t24-,28-,29-,33-,34+,35-;18-,20-,21+,25-,26+,27-;;;;;/m00...../s1
InChIKeyNDSVLPSZFAVMEF-UNBNRUHFSA-N
MW1837.03 g/mol
LogP11.96
Rot. Bonds20

About 1-(3-aminophenyl)ethanone;benzyl N-[(1S,2R,3R,4R,5S)-5-(3-acetylanilino)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(dimethylcarbamoylamino)-4-ethyl-3,4-dihydroxy-3-methylcyclopentyl]carbamate;benzyl N-[(1R,2R,3R,4R,5R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(dimethylcarbamoylamino)-5-ethyl-4-hydroxy-4-methyl-6-oxabicyclo[3.1.0]hexan-2-yl]carbamate;scandium;tris(trifluoromethanesulfonic acid)

1-(3-aminophenyl)ethanone;benzyl N-[(1S,2R,3R,4R,5S)-5-(3-acetylanilino)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(dimethylcarbamoylamino)-4-ethyl-3,4-dihydroxy-3-methylcyclopentyl]carbamate;benzyl N-[(1R,2R,3R,4R,5R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(dimethylcarbamoylamino)-5-ethyl-4-hydroxy-4-methyl-6-oxabicyclo[3.1.0]hexan-2-yl]carbamate;scandium;tris(trifluoromethanesulfonic acid) (PubChem CID 160583736) has the molecular formula C73H111F9N8O23S3ScSi2 and a molecular weight of 1837.03 g/mol. Its IUPAC name is 1-(3-aminophenyl)ethanone;benzyl N-[(1S,2R,3R,4R,5S)-5-(3-acetylanilino)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(dimethylcarbamoylamino)-4-ethyl-3,4-dihydroxy-3-methylcyclopentyl]carbamate;benzyl N-[(1R,2R,3R,4R,5R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(dimethylcarbamoylamino)-5-ethyl-4-hydroxy-4-methyl-6-oxabicyclo[3.1.0]hexan-2-yl]carbamate;scandium;tris(trifluoromethanesulfonic acid).

Molecular Properties

Compound Name1-(3-aminophenyl)ethanone;benzyl N-[(1S,2R,3R,4R,5S)-5-(3-acetylanilino)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(dimethylcarbamoylamino)-4-ethyl-3,4-dihydroxy-3-methylcyclopentyl]carbamate;benzyl N-[(1R,2R,3R,4R,5R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(dimethylcarbamoylamino)-5-ethyl-4-hydroxy-4-methyl-6-oxabicyclo[3.1.0]hexan-2-yl]carbamate;scandium;tris(trifluoromethanesulfonic acid)
PubChem CID160583736
Molecular FormulaC73H111F9N8O23S3ScSi2
Molecular Weight1837.03 g/mol
Exact Mass1835.59
IUPAC Name1-(3-aminophenyl)ethanone;benzyl N-[(1S,2R,3R,4R,5S)-5-(3-acetylanilino)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(dimethylcarbamoylamino)-4-ethyl-3,4-dihydroxy-3-methylcyclopentyl]carbamate;benzyl N-[(1R,2R,3R,4R,5R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(dimethylcarbamoylamino)-5-ethyl-4-hydroxy-4-methyl-6-oxabicyclo[3.1.0]hexan-2-yl]carbamate;scandium;tris(trifluoromethanesulfonic acid)
SMILESCC(=O)c1cccc(N)c1.CC[C@@]1(O)[C@@H](Nc2cccc(C(C)=O)c2)[C@H](NC(=O)OCc2ccccc2)[C@@](NC(=O)N(C)C)([C@H](C)O[Si](C)(C)C(C)(C)C)[C@@]1(C)O.CC[C@@]12O[C@@H]1[C@H](NC(=O)OCc1ccccc1)[C@@](NC(=O)N(C)C)([C@H](C)O[Si](C)(C)C(C)(C)C)[C@@]2(C)O.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F.[Sc]
InChIInChI=1S/C35H54N4O7Si.C27H45N3O6Si.C8H9NO.3CHF3O3S.Sc/c1-12-34(44)28(36-27-20-16-19-26(21-27)23(2)40)29(37-31(42)45-22-25-17-14-13-15-18-25)35(33(34,7)43,38-30(41)39(8)9)24(3)46-47(10,11)32(4,5)6;1-11-26-21(35-26)20(28-23(32)34-17-19-15-13-12-14-16-19)27(25(26,6)33,29-22(31)30(7)8)18(2)36-37(9,10)24(3,4)5;1-6(10)7-3-2-4-8(9)5-7;3*2-1(3,4)8(5,6)7;/h13-21,24,28-29,36,43-44H,12,22H2,1-11H3,(H,37,42)(H,38,41);12-16,18,20-21,33H,11,17H2,1-10H3,(H,28,32)(H,29,31);2-5H,9H2,1H3;3*(H,5,6,7);/t24-,28-,29-,33-,34+,35-;18-,20-,21+,25-,26+,27-;;;;;/m00...../s1
InChIKeyNDSVLPSZFAVMEF-UNBNRUHFSA-N
XLogP11.96
TPSA468.32 Ų
H-Bond Donors12
H-Bond Acceptors22
Rotatable Bonds20
Heavy Atoms119
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001837.03
LogP ≤ 511.96
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 1-(3-aminophenyl)ethanone;benzyl N-[(1S,2R,3R,4R,5S)-5-(3-acetylanilino)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(dimethylcarbamoylamino)-4-ethyl-3,4-dihydroxy-3-methylcyclopentyl]carbamate;benzyl N-[(1R,2R,3R,4R,5R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(dimethylcarbamoylamino)-5-ethyl-4-hydroxy-4-methyl-6-oxabicyclo[3.1.0]hexan-2-yl]carbamate;scandium;tris(trifluoromethanesulfonic acid) with MolForge

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Related Compounds

Benzyl ((1S,2R,3R,4S,5S)-5-((3-acetylphenyl)amino)-2-((S)-1-((tert-butyldimethylsilyl)oxy)ethyl)-4-(((tert-butyldiphenylsilyl)oxy)methyl)-2-(3,3-dimethylureido)-3,4-dihydroxy-3-methylcyclopentyl)carbamate
CID 102526942
benzyl N-[(1S,2R,3R,4R,5S)-5-(3-acetylanilino)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(dimethylcarbamoylamino)-4-ethyl-3,4-dihydroxy-3-methylcyclopentyl]carbamate
CID 160477968

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminophenyl)ethanone;benzyl N-[(1S,2R,3R,4R,5S)-5-(3-acetylanilino)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(dimethylcarbamoylamino)-4-ethyl-3,4-dihydroxy-3-methylcyclopentyl]carbamate;benzyl N-[(1R,2R,3R,4R,5R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(dimethylcarbamoylamino)-5-ethyl-4-hydroxy-4-methyl-6-oxabicyclo[3.1.0]hexan-2-yl]carbamate;scandium;tris(trifluoromethanesulfonic acid)?
The IUPAC name of 1-(3-aminophenyl)ethanone;benzyl N-[(1S,2R,3R,4R,5S)-5-(3-acetylanilino)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(dimethylcarbamoylamino)-4-ethyl-3,4-dihydroxy-3-methylcyclopentyl]carbamate;benzyl N-[(1R,2R,3R,4R,5R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(dimethylcarbamoylamino)-5-ethyl-4-hydroxy-4-methyl-6-oxabicyclo[3.1.0]hexan-2-yl]carbamate;scandium;tris(trifluoromethanesulfonic acid) (CID 160583736) is 1-(3-aminophenyl)ethanone;benzyl N-[(1S,2R,3R,4R,5S)-5-(3-acetylanilino)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(dimethylcarbamoylamino)-4-ethyl-3,4-dihydroxy-3-methylcyclopentyl]carbamate;benzyl N-[(1R,2R,3R,4R,5R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(dimethylcarbamoylamino)-5-ethyl-4-hydroxy-4-methyl-6-oxabicyclo[3.1.0]hexan-2-yl]carbamate;scandium;tris(trifluoromethanesulfonic acid).
What is the SMILES notation for 1-(3-aminophenyl)ethanone;benzyl N-[(1S,2R,3R,4R,5S)-5-(3-acetylanilino)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(dimethylcarbamoylamino)-4-ethyl-3,4-dihydroxy-3-methylcyclopentyl]carbamate;benzyl N-[(1R,2R,3R,4R,5R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(dimethylcarbamoylamino)-5-ethyl-4-hydroxy-4-methyl-6-oxabicyclo[3.1.0]hexan-2-yl]carbamate;scandium;tris(trifluoromethanesulfonic acid)?
The canonical SMILES for 1-(3-aminophenyl)ethanone;benzyl N-[(1S,2R,3R,4R,5S)-5-(3-acetylanilino)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(dimethylcarbamoylamino)-4-ethyl-3,4-dihydroxy-3-methylcyclopentyl]carbamate;benzyl N-[(1R,2R,3R,4R,5R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(dimethylcarbamoylamino)-5-ethyl-4-hydroxy-4-methyl-6-oxabicyclo[3.1.0]hexan-2-yl]carbamate;scandium;tris(trifluoromethanesulfonic acid) is CC(=O)c1cccc(N)c1.CC[C@@]1(O)[C@@H](Nc2cccc(C(C)=O)c2)[C@H](NC(=O)OCc2ccccc2)[C@@](NC(=O)N(C)C)([C@H](C)O[Si](C)(C)C(C)(C)C)[C@@]1(C)O.CC[C@@]12O[C@@H]1[C@H](NC(=O)OCc1ccccc1)[C@@](NC(=O)N(C)C)([C@H](C)O[Si](C)(C)C(C)(C)C)[C@@]2(C)O.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F.[Sc].
What is the InChIKey of 1-(3-aminophenyl)ethanone;benzyl N-[(1S,2R,3R,4R,5S)-5-(3-acetylanilino)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(dimethylcarbamoylamino)-4-ethyl-3,4-dihydroxy-3-methylcyclopentyl]carbamate;benzyl N-[(1R,2R,3R,4R,5R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(dimethylcarbamoylamino)-5-ethyl-4-hydroxy-4-methyl-6-oxabicyclo[3.1.0]hexan-2-yl]carbamate;scandium;tris(trifluoromethanesulfonic acid)?
The InChIKey is NDSVLPSZFAVMEF-UNBNRUHFSA-N. The full InChI is InChI=1S/C35H54N4O7Si.C27H45N3O6Si.C8H9NO.3CHF3O3S.Sc/c1-12-34(44)28(36-27-20-16-19-26(21-27)23(2)40)29(37-31(42)45-22-25-17-14-13-15-18-25)35(33(34,7)43,38-30(41)39(8)9)24(3)46-47(10,11)32(4,5)6;1-11-26-21(35-26)20(28-23(32)34-17-19-15-13-12-14-16-19)27(25(26,6)33,29-22(31)30(7)8)18(2)36-37(9,10)24(3,4)5;1-6(10)7-3-2-4-8(9)5-7;3*2-1(3,4)8(5,6)7;/h13-21,24,28-29,36,43-44H,12,22H2,1-11H3,(H,37,42)(H,38,41);12-16,18,20-21,33H,11,17H2,1-10H3,(H,28,32)(H,29,31);2-5H,9H2,1H3;3*(H,5,6,7);/t24-,28-,29-,33-,34+,35-;18-,20-,21+,25-,26+,27-;;;;;/m00...../s1.
What are the key properties of 1-(3-aminophenyl)ethanone;benzyl N-[(1S,2R,3R,4R,5S)-5-(3-acetylanilino)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(dimethylcarbamoylamino)-4-ethyl-3,4-dihydroxy-3-methylcyclopentyl]carbamate;benzyl N-[(1R,2R,3R,4R,5R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(dimethylcarbamoylamino)-5-ethyl-4-hydroxy-4-methyl-6-oxabicyclo[3.1.0]hexan-2-yl]carbamate;scandium;tris(trifluoromethanesulfonic acid)?
1-(3-aminophenyl)ethanone;benzyl N-[(1S,2R,3R,4R,5S)-5-(3-acetylanilino)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(dimethylcarbamoylamino)-4-ethyl-3,4-dihydroxy-3-methylcyclopentyl]carbamate;benzyl N-[(1R,2R,3R,4R,5R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(dimethylcarbamoylamino)-5-ethyl-4-hydroxy-4-methyl-6-oxabicyclo[3.1.0]hexan-2-yl]carbamate;scandium;tris(trifluoromethanesulfonic acid) has a molecular weight of 1837.03 g/mol, XLogP of 11.96, 20 rotatable bonds, 12 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminophenyl)ethanone;benzyl N-[(1S,2R,3R,4R,5S)-5-(3-acetylanilino)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(dimethylcarbamoylamino)-4-ethyl-3,4-dihydroxy-3-methylcyclopentyl]carbamate;benzyl N-[(1R,2R,3R,4R,5R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(dimethylcarbamoylamino)-5-ethyl-4-hydroxy-4-methyl-6-oxabicyclo[3.1.0]hexan-2-yl]carbamate;scandium;tris(trifluoromethanesulfonic acid) is sourced from PubChem (CID 160583736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).