[(2R,3R,4S,5R,6R)-4,5-bis[(3,5-dimethylphenyl)carbamoyloxy]-6-hydroxy-2-(hydroxymethyl)oxan-3-yl] N-(3,5-dimethylphenyl)carbamate

C33H39N3O9 — CID 10461547

IUPAC[(2R,3R,4S,5R,6R)-4,5-bis[(3,5-dimethylphenyl)carbamoyloxy]-6-hydroxy-2-(hydroxymethyl)oxan-3-yl] N-(3,5-dimethylphenyl)carbamate
SMILESCc1cc(C)cc(NC(=O)O[C@@H]2[C@@H](OC(=O)Nc3cc(C)cc(C)c3)[C@H](O)O[C@H](CO)[C@H]2OC(=O)Nc2cc(C)cc(C)c2)c1
InChIInChI=1S/C33H39N3O9/c1-17-7-18(2)11-23(10-17)34-31(39)43-27-26(16-37)42-30(38)29(45-33(41)36-25-14-21(5)9-22(6)15-25)28(27)44-32(40)35-24-12-19(3)8-20(4)13-24/h7-15,26-30,37-38H,16H2,1-6H3,(H,34,39)(H,35,40)(H,36,41)/t26-,27-,28+,29-,30-/m1/s1
InChIKeyWAYFOTLYBPRREF-CMPUJJQDSA-N
MW621.69 g/mol
LogP5.40
Rot. Bonds7

About [(2R,3R,4S,5R,6R)-4,5-bis[(3,5-dimethylphenyl)carbamoyloxy]-6-hydroxy-2-(hydroxymethyl)oxan-3-yl] N-(3,5-dimethylphenyl)carbamate

[(2R,3R,4S,5R,6R)-4,5-bis[(3,5-dimethylphenyl)carbamoyloxy]-6-hydroxy-2-(hydroxymethyl)oxan-3-yl] N-(3,5-dimethylphenyl)carbamate (PubChem CID 10461547) has the molecular formula C33H39N3O9 and a molecular weight of 621.69 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-4,5-bis[(3,5-dimethylphenyl)carbamoyloxy]-6-hydroxy-2-(hydroxymethyl)oxan-3-yl] N-(3,5-dimethylphenyl)carbamate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-4,5-bis[(3,5-dimethylphenyl)carbamoyloxy]-6-hydroxy-2-(hydroxymethyl)oxan-3-yl] N-(3,5-dimethylphenyl)carbamate
PubChem CID10461547
Molecular FormulaC33H39N3O9
Molecular Weight621.69 g/mol
Exact Mass621.27
IUPAC Name[(2R,3R,4S,5R,6R)-4,5-bis[(3,5-dimethylphenyl)carbamoyloxy]-6-hydroxy-2-(hydroxymethyl)oxan-3-yl] N-(3,5-dimethylphenyl)carbamate
SMILESCc1cc(C)cc(NC(=O)O[C@@H]2[C@@H](OC(=O)Nc3cc(C)cc(C)c3)[C@H](O)O[C@H](CO)[C@H]2OC(=O)Nc2cc(C)cc(C)c2)c1
InChIInChI=1S/C33H39N3O9/c1-17-7-18(2)11-23(10-17)34-31(39)43-27-26(16-37)42-30(38)29(45-33(41)36-25-14-21(5)9-22(6)15-25)28(27)44-32(40)35-24-12-19(3)8-20(4)13-24/h7-15,26-30,37-38H,16H2,1-6H3,(H,34,39)(H,35,40)(H,36,41)/t26-,27-,28+,29-,30-/m1/s1
InChIKeyWAYFOTLYBPRREF-CMPUJJQDSA-N
XLogP5.40
TPSA164.68 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.69
LogP ≤ 55.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-4,5-bis[(3,5-dimethylphenyl)carbamoyloxy]-6-hydroxy-2-(hydroxymethyl)oxan-3-yl] N-(3,5-dimethylphenyl)carbamate?
The IUPAC name of [(2R,3R,4S,5R,6R)-4,5-bis[(3,5-dimethylphenyl)carbamoyloxy]-6-hydroxy-2-(hydroxymethyl)oxan-3-yl] N-(3,5-dimethylphenyl)carbamate (CID 10461547) is [(2R,3R,4S,5R,6R)-4,5-bis[(3,5-dimethylphenyl)carbamoyloxy]-6-hydroxy-2-(hydroxymethyl)oxan-3-yl] N-(3,5-dimethylphenyl)carbamate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-4,5-bis[(3,5-dimethylphenyl)carbamoyloxy]-6-hydroxy-2-(hydroxymethyl)oxan-3-yl] N-(3,5-dimethylphenyl)carbamate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-4,5-bis[(3,5-dimethylphenyl)carbamoyloxy]-6-hydroxy-2-(hydroxymethyl)oxan-3-yl] N-(3,5-dimethylphenyl)carbamate is Cc1cc(C)cc(NC(=O)O[C@@H]2[C@@H](OC(=O)Nc3cc(C)cc(C)c3)[C@H](O)O[C@H](CO)[C@H]2OC(=O)Nc2cc(C)cc(C)c2)c1.
What is the InChIKey of [(2R,3R,4S,5R,6R)-4,5-bis[(3,5-dimethylphenyl)carbamoyloxy]-6-hydroxy-2-(hydroxymethyl)oxan-3-yl] N-(3,5-dimethylphenyl)carbamate?
The InChIKey is WAYFOTLYBPRREF-CMPUJJQDSA-N. The full InChI is InChI=1S/C33H39N3O9/c1-17-7-18(2)11-23(10-17)34-31(39)43-27-26(16-37)42-30(38)29(45-33(41)36-25-14-21(5)9-22(6)15-25)28(27)44-32(40)35-24-12-19(3)8-20(4)13-24/h7-15,26-30,37-38H,16H2,1-6H3,(H,34,39)(H,35,40)(H,36,41)/t26-,27-,28+,29-,30-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-4,5-bis[(3,5-dimethylphenyl)carbamoyloxy]-6-hydroxy-2-(hydroxymethyl)oxan-3-yl] N-(3,5-dimethylphenyl)carbamate?
[(2R,3R,4S,5R,6R)-4,5-bis[(3,5-dimethylphenyl)carbamoyloxy]-6-hydroxy-2-(hydroxymethyl)oxan-3-yl] N-(3,5-dimethylphenyl)carbamate has a molecular weight of 621.69 g/mol, XLogP of 5.40, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-4,5-bis[(3,5-dimethylphenyl)carbamoyloxy]-6-hydroxy-2-(hydroxymethyl)oxan-3-yl] N-(3,5-dimethylphenyl)carbamate is sourced from PubChem (CID 10461547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).