[(2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis(phenylcarbamoyloxy)oxan-3-yl] N-(4-cyanophenyl)carbamate

C29H28N4O9 — CID 23975553

IUPAC[(2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis(phenylcarbamoyloxy)oxan-3-yl] N-(4-cyanophenyl)carbamate
SMILESCO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(C#N)cc2)[C@H](OC(=O)Nc2ccccc2)[C@@H]1OC(=O)Nc1ccccc1
InChIInChI=1S/C29H28N4O9/c1-38-26-25(42-29(37)32-20-10-6-3-7-11-20)24(41-28(36)31-19-8-4-2-5-9-19)23(22(17-34)39-26)40-27(35)33-21-14-12-18(16-30)13-15-21/h2-15,22-26,34H,17H2,1H3,(H,31,36)(H,32,37)(H,33,35)/t22-,23-,24+,25+,26+/m1/s1
InChIKeyVMYOFJANGWKQBL-JMTTVTNBSA-N
MW576.56 g/mol
LogP4.07
Rot. Bonds8

About [(2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis(phenylcarbamoyloxy)oxan-3-yl] N-(4-cyanophenyl)carbamate

[(2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis(phenylcarbamoyloxy)oxan-3-yl] N-(4-cyanophenyl)carbamate (PubChem CID 23975553) has the molecular formula C29H28N4O9 and a molecular weight of 576.56 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis(phenylcarbamoyloxy)oxan-3-yl] N-(4-cyanophenyl)carbamate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis(phenylcarbamoyloxy)oxan-3-yl] N-(4-cyanophenyl)carbamate
PubChem CID23975553
Molecular FormulaC29H28N4O9
Molecular Weight576.56 g/mol
Exact Mass576.19
IUPAC Name[(2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis(phenylcarbamoyloxy)oxan-3-yl] N-(4-cyanophenyl)carbamate
SMILESCO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(C#N)cc2)[C@H](OC(=O)Nc2ccccc2)[C@@H]1OC(=O)Nc1ccccc1
InChIInChI=1S/C29H28N4O9/c1-38-26-25(42-29(37)32-20-10-6-3-7-11-20)24(41-28(36)31-19-8-4-2-5-9-19)23(22(17-34)39-26)40-27(35)33-21-14-12-18(16-30)13-15-21/h2-15,22-26,34H,17H2,1H3,(H,31,36)(H,32,37)(H,33,35)/t22-,23-,24+,25+,26+/m1/s1
InChIKeyVMYOFJANGWKQBL-JMTTVTNBSA-N
XLogP4.07
TPSA177.47 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.56
LogP ≤ 54.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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,5S,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis(phenylcarbamoyloxy)oxan-3-yl] N-(4-cyanophenyl)carbamate?
The IUPAC name of [(2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis(phenylcarbamoyloxy)oxan-3-yl] N-(4-cyanophenyl)carbamate (CID 23975553) is [(2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis(phenylcarbamoyloxy)oxan-3-yl] N-(4-cyanophenyl)carbamate.
What is the SMILES notation for [(2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis(phenylcarbamoyloxy)oxan-3-yl] N-(4-cyanophenyl)carbamate?
The canonical SMILES for [(2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis(phenylcarbamoyloxy)oxan-3-yl] N-(4-cyanophenyl)carbamate is CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(C#N)cc2)[C@H](OC(=O)Nc2ccccc2)[C@@H]1OC(=O)Nc1ccccc1.
What is the InChIKey of [(2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis(phenylcarbamoyloxy)oxan-3-yl] N-(4-cyanophenyl)carbamate?
The InChIKey is VMYOFJANGWKQBL-JMTTVTNBSA-N. The full InChI is InChI=1S/C29H28N4O9/c1-38-26-25(42-29(37)32-20-10-6-3-7-11-20)24(41-28(36)31-19-8-4-2-5-9-19)23(22(17-34)39-26)40-27(35)33-21-14-12-18(16-30)13-15-21/h2-15,22-26,34H,17H2,1H3,(H,31,36)(H,32,37)(H,33,35)/t22-,23-,24+,25+,26+/m1/s1.
What are the key properties of [(2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis(phenylcarbamoyloxy)oxan-3-yl] N-(4-cyanophenyl)carbamate?
[(2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis(phenylcarbamoyloxy)oxan-3-yl] N-(4-cyanophenyl)carbamate has a molecular weight of 576.56 g/mol, XLogP of 4.07, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis(phenylcarbamoyloxy)oxan-3-yl] N-(4-cyanophenyl)carbamate is sourced from PubChem (CID 23975553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).