(2S,3R,4R,5S)-N-(2-methylsulfanylphenyl)-3,4,5-tris(phenylmethoxy)oxolane-2-carboxamide

C33H33NO5S — CID 177442623

IUPAC(2S,3R,4R,5S)-N-(2-methylsulfanylphenyl)-3,4,5-tris(phenylmethoxy)oxolane-2-carboxamide
SMILESCSc1ccccc1NC(=O)[C@H]1O[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C33H33NO5S/c1-40-28-20-12-11-19-27(28)34-32(35)30-29(36-21-24-13-5-2-6-14-24)31(37-22-25-15-7-3-8-16-25)33(39-30)38-23-26-17-9-4-10-18-26/h2-20,29-31,33H,21-23H2,1H3,(H,34,35)/t29-,30-,31+,33-/m0/s1
InChIKeyGTTAKSHAXYBNHW-YUPAOTDASA-N
MW555.70 g/mol
LogP6.46
Rot. Bonds12

About (2S,3R,4R,5S)-N-(2-methylsulfanylphenyl)-3,4,5-tris(phenylmethoxy)oxolane-2-carboxamide

(2S,3R,4R,5S)-N-(2-methylsulfanylphenyl)-3,4,5-tris(phenylmethoxy)oxolane-2-carboxamide (PubChem CID 177442623) has the molecular formula C33H33NO5S and a molecular weight of 555.70 g/mol. Its IUPAC name is (2S,3R,4R,5S)-N-(2-methylsulfanylphenyl)-3,4,5-tris(phenylmethoxy)oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,3R,4R,5S)-N-(2-methylsulfanylphenyl)-3,4,5-tris(phenylmethoxy)oxolane-2-carboxamide
PubChem CID177442623
Molecular FormulaC33H33NO5S
Molecular Weight555.70 g/mol
Exact Mass555.21
IUPAC Name(2S,3R,4R,5S)-N-(2-methylsulfanylphenyl)-3,4,5-tris(phenylmethoxy)oxolane-2-carboxamide
SMILESCSc1ccccc1NC(=O)[C@H]1O[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C33H33NO5S/c1-40-28-20-12-11-19-27(28)34-32(35)30-29(36-21-24-13-5-2-6-14-24)31(37-22-25-15-7-3-8-16-25)33(39-30)38-23-26-17-9-4-10-18-26/h2-20,29-31,33H,21-23H2,1H3,(H,34,35)/t29-,30-,31+,33-/m0/s1
InChIKeyGTTAKSHAXYBNHW-YUPAOTDASA-N
XLogP6.46
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.70
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S,3R,4R,5S)-N-(2-methylsulfanylphenyl)-3,4,5-tris(phenylmethoxy)oxolane-2-carboxamide with MolForge

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Related Compounds

1-[(2S,3S,4S,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]ethanone
CID 68987679
1-[(3S,6S)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]ethanol
CID 134423079
(2S,3S,4R,5S)-3,4,5-tris(phenylmethoxy)oxolan-2-ol
CID 97267896
[(2R)-1-oxo-1-[[(2S)-1-phenylpropan-2-yl]amino]propan-2-yl] 3,4,5,6-tetrakis(phenylmethoxy)oxane-2-carboxylate
CID 140635567
methyl 3-[(2-methylsulfanylphenyl)carbamoyl]cyclobutane-1-carboxylate
CID 56926313
[(2S,3R,4S,5S,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 91699912
methyl (2R,3S,4R,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3,4-bis(phenylmethoxy)oxane-2-carboxylate
CID 11060198
(1S,2R,3R,4R)-3-[(2-methylsulfanylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11895727
1-benzyl-3-(2-methylsulfanylphenyl)urea
CID 47125363
[(2R,3S,4R,5R,6R)-2,6-diacetyloxy-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 11754556
methyl 3,4,5-tris(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate
CID 129274139
(2R,3S,4S,5R,6R)-2-methyl-3,5,6-tris(phenylmethoxy)oxan-4-ol
CID 11080578

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S)-N-(2-methylsulfanylphenyl)-3,4,5-tris(phenylmethoxy)oxolane-2-carboxamide?
The IUPAC name of (2S,3R,4R,5S)-N-(2-methylsulfanylphenyl)-3,4,5-tris(phenylmethoxy)oxolane-2-carboxamide (CID 177442623) is (2S,3R,4R,5S)-N-(2-methylsulfanylphenyl)-3,4,5-tris(phenylmethoxy)oxolane-2-carboxamide.
What is the SMILES notation for (2S,3R,4R,5S)-N-(2-methylsulfanylphenyl)-3,4,5-tris(phenylmethoxy)oxolane-2-carboxamide?
The canonical SMILES for (2S,3R,4R,5S)-N-(2-methylsulfanylphenyl)-3,4,5-tris(phenylmethoxy)oxolane-2-carboxamide is CSc1ccccc1NC(=O)[C@H]1O[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of (2S,3R,4R,5S)-N-(2-methylsulfanylphenyl)-3,4,5-tris(phenylmethoxy)oxolane-2-carboxamide?
The InChIKey is GTTAKSHAXYBNHW-YUPAOTDASA-N. The full InChI is InChI=1S/C33H33NO5S/c1-40-28-20-12-11-19-27(28)34-32(35)30-29(36-21-24-13-5-2-6-14-24)31(37-22-25-15-7-3-8-16-25)33(39-30)38-23-26-17-9-4-10-18-26/h2-20,29-31,33H,21-23H2,1H3,(H,34,35)/t29-,30-,31+,33-/m0/s1.
What are the key properties of (2S,3R,4R,5S)-N-(2-methylsulfanylphenyl)-3,4,5-tris(phenylmethoxy)oxolane-2-carboxamide?
(2S,3R,4R,5S)-N-(2-methylsulfanylphenyl)-3,4,5-tris(phenylmethoxy)oxolane-2-carboxamide has a molecular weight of 555.70 g/mol, XLogP of 6.46, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S)-N-(2-methylsulfanylphenyl)-3,4,5-tris(phenylmethoxy)oxolane-2-carboxamide is sourced from PubChem (CID 177442623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).