3-[(2S,3R,4R,5R,6R)-6-(azidomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-(1,3-dioxoisoindol-2-yl)-5-[(4-methoxyphenyl)methoxy]oxan-2-yl]sulfanyl-N-methylpropanamide

C32H43N5O7SSi — CID 101343561

IUPAC3-[(2S,3R,4R,5R,6R)-6-(azidomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-(1,3-dioxoisoindol-2-yl)-5-[(4-methoxyphenyl)methoxy]oxan-2-yl]sulfanyl-N-methylpropanamide
SMILESCNC(=O)CCS[C@@H]1O[C@H](CN=[N+]=[N-])[C@@H](OCc2ccc(OC)cc2)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C32H43N5O7SSi/c1-32(2,3)46(6,7)44-28-26(37-29(39)22-10-8-9-11-23(22)30(37)40)31(45-17-16-25(38)34-4)43-24(18-35-36-33)27(28)42-19-20-12-14-21(41-5)15-13-20/h8-15,24,26-28,31H,16-19H2,1-7H3,(H,34,38)/t24-,26-,27-,28-,31+/m1/s1
InChIKeyWNCDWEHXVALBPR-LMVFQTSTSA-N
MW669.88 g/mol
LogP5.54
Rot. Bonds13

About 3-[(2S,3R,4R,5R,6R)-6-(azidomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-(1,3-dioxoisoindol-2-yl)-5-[(4-methoxyphenyl)methoxy]oxan-2-yl]sulfanyl-N-methylpropanamide

3-[(2S,3R,4R,5R,6R)-6-(azidomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-(1,3-dioxoisoindol-2-yl)-5-[(4-methoxyphenyl)methoxy]oxan-2-yl]sulfanyl-N-methylpropanamide (PubChem CID 101343561) has the molecular formula C32H43N5O7SSi and a molecular weight of 669.88 g/mol. Its IUPAC name is 3-[(2S,3R,4R,5R,6R)-6-(azidomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-(1,3-dioxoisoindol-2-yl)-5-[(4-methoxyphenyl)methoxy]oxan-2-yl]sulfanyl-N-methylpropanamide.

Molecular Properties

Compound Name3-[(2S,3R,4R,5R,6R)-6-(azidomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-(1,3-dioxoisoindol-2-yl)-5-[(4-methoxyphenyl)methoxy]oxan-2-yl]sulfanyl-N-methylpropanamide
PubChem CID101343561
Molecular FormulaC32H43N5O7SSi
Molecular Weight669.88 g/mol
Exact Mass669.27
IUPAC Name3-[(2S,3R,4R,5R,6R)-6-(azidomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-(1,3-dioxoisoindol-2-yl)-5-[(4-methoxyphenyl)methoxy]oxan-2-yl]sulfanyl-N-methylpropanamide
SMILESCNC(=O)CCS[C@@H]1O[C@H](CN=[N+]=[N-])[C@@H](OCc2ccc(OC)cc2)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C32H43N5O7SSi/c1-32(2,3)46(6,7)44-28-26(37-29(39)22-10-8-9-11-23(22)30(37)40)31(45-17-16-25(38)34-4)43-24(18-35-36-33)27(28)42-19-20-12-14-21(41-5)15-13-20/h8-15,24,26-28,31H,16-19H2,1-7H3,(H,34,38)/t24-,26-,27-,28-,31+/m1/s1
InChIKeyWNCDWEHXVALBPR-LMVFQTSTSA-N
XLogP5.54
TPSA152.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.88
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[(2S,3R,4R,5R,6R)-6-(azidomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-(1,3-dioxoisoindol-2-yl)-5-[(4-methoxyphenyl)methoxy]oxan-2-yl]sulfanyl-N-methylpropanamide with MolForge

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Related Compounds

prop-2-enyl N-[(2S,3R,4R,5R,6R)-6-(azidomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2-[4-(methylamino)-4-oxobutyl]sulfanyloxan-3-yl]carbamate
CID 101343563
2-[(2R,3S,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)-4-phenylmethoxyoxan-3-yl]isoindole-1,3-dione
CID 68719276
[(2R,3R,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-6-phenylsulfanyloxan-2-yl]methanol
CID 25137433
(4S)-5-[[(2R,3R,4R,5S,6R)-2-(4-amino-4-oxobutyl)sulfanyl-6-(azidomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyoxan-3-yl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid
CID 24862708
(4S)-5-[[(2R,5S)-2-(4-amino-4-oxobutyl)sulfanyl-6-(azidomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyoxan-3-yl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid
CID 134974097
(2S,3R,4S,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2-methyl-6-phenylsulfanyloxan-4-ol
CID 11225595
[(2R,3S,4R,5R,6S)-5-azido-3-[tert-butyl(dimethyl)silyl]oxy-6-(4-methylphenyl)sulfanyl-4-phenylmethoxyoxan-2-yl]methyl acetate
CID 132553905
[(2R,3R,4R,5R,6R)-2-[[(4aR,6S,7R,8R,8aR)-7-(1,3-dioxoisoindol-2-yl)-6-[(2R,3R,4S,5R,6R)-6-methoxy-2-[(4-methoxyphenyl)methoxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-5-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methoxymethyl]-4-phenylmethoxyoxan-3-yl] benzoate
CID 102414199
(1S,3R,6S,7S,8S,9R)-3-azido-7-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methyl]-9-phenylmethoxy-5-azatricyclo[6.3.1.01,5]dodecan-4-one
CID 71479712
N-[(2R,4S,5R)-2-[(3R,4R,6R)-3-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(1,3-dioxoisoindol-2-yl)-6-methoxyoxan-4-yl]oxy-6-[(4-methoxyphenyl)methoxymethyl]-4,5-dimethyloxan-3-yl]-2,2,2-trifluoroacetamide
CID 58400195
(1R,2S,3R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-3-[(4-methoxyphenyl)methoxy]cyclobutan-1-ol
CID 11233859
[(2R,3R,4S,5R,6R)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl] acetate
CID 46894843

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3R,4R,5R,6R)-6-(azidomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-(1,3-dioxoisoindol-2-yl)-5-[(4-methoxyphenyl)methoxy]oxan-2-yl]sulfanyl-N-methylpropanamide?
The IUPAC name of 3-[(2S,3R,4R,5R,6R)-6-(azidomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-(1,3-dioxoisoindol-2-yl)-5-[(4-methoxyphenyl)methoxy]oxan-2-yl]sulfanyl-N-methylpropanamide (CID 101343561) is 3-[(2S,3R,4R,5R,6R)-6-(azidomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-(1,3-dioxoisoindol-2-yl)-5-[(4-methoxyphenyl)methoxy]oxan-2-yl]sulfanyl-N-methylpropanamide.
What is the SMILES notation for 3-[(2S,3R,4R,5R,6R)-6-(azidomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-(1,3-dioxoisoindol-2-yl)-5-[(4-methoxyphenyl)methoxy]oxan-2-yl]sulfanyl-N-methylpropanamide?
The canonical SMILES for 3-[(2S,3R,4R,5R,6R)-6-(azidomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-(1,3-dioxoisoindol-2-yl)-5-[(4-methoxyphenyl)methoxy]oxan-2-yl]sulfanyl-N-methylpropanamide is CNC(=O)CCS[C@@H]1O[C@H](CN=[N+]=[N-])[C@@H](OCc2ccc(OC)cc2)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 3-[(2S,3R,4R,5R,6R)-6-(azidomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-(1,3-dioxoisoindol-2-yl)-5-[(4-methoxyphenyl)methoxy]oxan-2-yl]sulfanyl-N-methylpropanamide?
The InChIKey is WNCDWEHXVALBPR-LMVFQTSTSA-N. The full InChI is InChI=1S/C32H43N5O7SSi/c1-32(2,3)46(6,7)44-28-26(37-29(39)22-10-8-9-11-23(22)30(37)40)31(45-17-16-25(38)34-4)43-24(18-35-36-33)27(28)42-19-20-12-14-21(41-5)15-13-20/h8-15,24,26-28,31H,16-19H2,1-7H3,(H,34,38)/t24-,26-,27-,28-,31+/m1/s1.
What are the key properties of 3-[(2S,3R,4R,5R,6R)-6-(azidomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-(1,3-dioxoisoindol-2-yl)-5-[(4-methoxyphenyl)methoxy]oxan-2-yl]sulfanyl-N-methylpropanamide?
3-[(2S,3R,4R,5R,6R)-6-(azidomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-(1,3-dioxoisoindol-2-yl)-5-[(4-methoxyphenyl)methoxy]oxan-2-yl]sulfanyl-N-methylpropanamide has a molecular weight of 669.88 g/mol, XLogP of 5.54, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3R,4R,5R,6R)-6-(azidomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-(1,3-dioxoisoindol-2-yl)-5-[(4-methoxyphenyl)methoxy]oxan-2-yl]sulfanyl-N-methylpropanamide is sourced from PubChem (CID 101343561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).