tert-butyl N-[(1R,2S,3S,4R,5S)-5-azido-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2-phenylmethoxycyclohexyl]carbamate

C24H40N4O5Si — CID 11306447

IUPACtert-butyl N-[(1R,2S,3S,4R,5S)-5-azido-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2-phenylmethoxycyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1C[C@H](N=[N+]=[N-])[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1OCc1ccccc1
InChIInChI=1S/C24H40N4O5Si/c1-23(2,3)32-22(30)26-18-14-17(27-28-25)19(29)21(33-34(7,8)24(4,5)6)20(18)31-15-16-12-10-9-11-13-16/h9-13,17-21,29H,14-15H2,1-8H3,(H,26,30)/t17-,18+,19+,20-,21-/m0/s1
InChIKeyLUTPGLIVLBKENX-ZPAWYTMASA-N
MW492.69 g/mol
LogP5.30
Rot. Bonds7

About tert-butyl N-[(1R,2S,3S,4R,5S)-5-azido-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2-phenylmethoxycyclohexyl]carbamate

tert-butyl N-[(1R,2S,3S,4R,5S)-5-azido-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2-phenylmethoxycyclohexyl]carbamate (PubChem CID 11306447) has the molecular formula C24H40N4O5Si and a molecular weight of 492.69 g/mol. Its IUPAC name is tert-butyl N-[(1R,2S,3S,4R,5S)-5-azido-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2-phenylmethoxycyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2S,3S,4R,5S)-5-azido-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2-phenylmethoxycyclohexyl]carbamate
PubChem CID11306447
Molecular FormulaC24H40N4O5Si
Molecular Weight492.69 g/mol
Exact Mass492.28
IUPAC Nametert-butyl N-[(1R,2S,3S,4R,5S)-5-azido-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2-phenylmethoxycyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1C[C@H](N=[N+]=[N-])[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1OCc1ccccc1
InChIInChI=1S/C24H40N4O5Si/c1-23(2,3)32-22(30)26-18-14-17(27-28-25)19(29)21(33-34(7,8)24(4,5)6)20(18)31-15-16-12-10-9-11-13-16/h9-13,17-21,29H,14-15H2,1-8H3,(H,26,30)/t17-,18+,19+,20-,21-/m0/s1
InChIKeyLUTPGLIVLBKENX-ZPAWYTMASA-N
XLogP5.30
TPSA125.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.69
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[[5-amino-6-(4,6-diamino-2,3-dihydroxycyclohexyl)oxy-3-hydroxyoxan-2-yl]methyl]carbamate
CID 13320679
benzyl N-[5-amino-2-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxycyclohexyl]carbamate
CID 44363487
benzyl N-[[(2S,3R,5S,6S)-5-amino-6-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[(2R,3S,4R,5R,6S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3-hydroxyoxan-2-yl]methyl]carbamate
CID 145948979
[2,3-Dihydroxy-4,6-bis(phenylmethoxycarbonylamino)cyclohexyl] acetate
CID 291607
O-3-AMino-3-deoxy-alpha-D-glucopyranosyl-(1-->6)-O-[6-deoxy-6-[[(phenylMethoxy)carbonyl]aMino]-alpha-D-glucopyranosyl-(1-->4)]-2-deoxy-D-streptaMine
CID 12771509
6'-N-benzyloxycarbonylkanamycin a
CID 12771512
benzyl N-[(1R,5S)-4-[(2R,6S)-3-amino-6-[(2-fluoroethylamino)methyl]oxan-2-yl]oxy-2-[(2R,4R)-3,5-dihydroxy-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 173733124
tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-3-[(2R,3R,6S)-3-amino-6-[(2-fluoroethylamino)methyl]oxan-2-yl]oxy-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate
CID 175001663
tert-butyl N-[(2S,5S,6S)-5-[tert-butyl(diphenyl)silyl]oxy-6,7-dihydroxy-1-phenylmethoxyheptan-2-yl]carbamate
CID 11215617
bis(N-Cbz)-2-deoxystreptamine
CID 14015725
[(1S,2S,3R,4R,5R)-4,5-dihydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxycyclohexyl] acetate
CID 53354854
CbzNH(-2d)Hex-O-TBDMS
CID 135018811

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2S,3S,4R,5S)-5-azido-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2-phenylmethoxycyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2S,3S,4R,5S)-5-azido-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2-phenylmethoxycyclohexyl]carbamate (CID 11306447) is tert-butyl N-[(1R,2S,3S,4R,5S)-5-azido-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2-phenylmethoxycyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2S,3S,4R,5S)-5-azido-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2-phenylmethoxycyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2S,3S,4R,5S)-5-azido-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2-phenylmethoxycyclohexyl]carbamate is CC(C)(C)OC(=O)N[C@@H]1C[C@H](N=[N+]=[N-])[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1OCc1ccccc1.
What is the InChIKey of tert-butyl N-[(1R,2S,3S,4R,5S)-5-azido-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2-phenylmethoxycyclohexyl]carbamate?
The InChIKey is LUTPGLIVLBKENX-ZPAWYTMASA-N. The full InChI is InChI=1S/C24H40N4O5Si/c1-23(2,3)32-22(30)26-18-14-17(27-28-25)19(29)21(33-34(7,8)24(4,5)6)20(18)31-15-16-12-10-9-11-13-16/h9-13,17-21,29H,14-15H2,1-8H3,(H,26,30)/t17-,18+,19+,20-,21-/m0/s1.
What are the key properties of tert-butyl N-[(1R,2S,3S,4R,5S)-5-azido-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2-phenylmethoxycyclohexyl]carbamate?
tert-butyl N-[(1R,2S,3S,4R,5S)-5-azido-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2-phenylmethoxycyclohexyl]carbamate has a molecular weight of 492.69 g/mol, XLogP of 5.30, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2S,3S,4R,5S)-5-azido-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2-phenylmethoxycyclohexyl]carbamate is sourced from PubChem (CID 11306447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).