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

C29H47N5O7SSi — CID 101343563

IUPACprop-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
SMILESC=CCOC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OCc2ccc(OC)cc2)[C@@H](CN=[N+]=[N-])O[C@H]1SCCCC(=O)NC
InChIInChI=1S/C29H47N5O7SSi/c1-9-16-38-28(36)33-24-26(41-43(7,8)29(2,3)4)25(39-19-20-12-14-21(37-6)15-13-20)22(18-32-34-30)40-27(24)42-17-10-11-23(35)31-5/h9,12-15,22,24-27H,1,10-11,16-19H2,2-8H3,(H,31,35)(H,33,36)/t22-,24-,25-,26-,27+/m1/s1
InChIKeyRGBTWXJMANBRBL-GDFOLFDLSA-N
MW637.88 g/mol
LogP5.55
Rot. Bonds16

About 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

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 (PubChem CID 101343563) has the molecular formula C29H47N5O7SSi and a molecular weight of 637.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameprop-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
PubChem CID101343563
Molecular FormulaC29H47N5O7SSi
Molecular Weight637.88 g/mol
Exact Mass637.30
IUPAC Nameprop-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
SMILESC=CCOC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OCc2ccc(OC)cc2)[C@@H](CN=[N+]=[N-])O[C@H]1SCCCC(=O)NC
InChIInChI=1S/C29H47N5O7SSi/c1-9-16-38-28(36)33-24-26(41-43(7,8)29(2,3)4)25(39-19-20-12-14-21(37-6)15-13-20)22(18-32-34-30)40-27(24)42-17-10-11-23(35)31-5/h9,12-15,22,24-27H,1,10-11,16-19H2,2-8H3,(H,31,35)(H,33,36)/t22-,24-,25-,26-,27+/m1/s1
InChIKeyRGBTWXJMANBRBL-GDFOLFDLSA-N
XLogP5.55
TPSA153.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.88
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCOC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OCc2ccc(OC)cc2)[C@@H](CN=[N+]=[N-])O[C@H]1SCCCC(=O)NC.
What is the InChIKey of 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?
The InChIKey is RGBTWXJMANBRBL-GDFOLFDLSA-N. The full InChI is InChI=1S/C29H47N5O7SSi/c1-9-16-38-28(36)33-24-26(41-43(7,8)29(2,3)4)25(39-19-20-12-14-21(37-6)15-13-20)22(18-32-34-30)40-27(24)42-17-10-11-23(35)31-5/h9,12-15,22,24-27H,1,10-11,16-19H2,2-8H3,(H,31,35)(H,33,36)/t22-,24-,25-,26-,27+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 637.88 g/mol, XLogP of 5.55, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 101343563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).