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

C40H36BrN3O9 — CID 23777015

IUPAC[(2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis[(2-phenylphenyl)carbamoyloxy]oxan-3-yl] N-(4-bromophenyl)carbamate
SMILESCO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(Br)cc2)[C@H](OC(=O)Nc2ccccc2-c2ccccc2)[C@@H]1OC(=O)Nc1ccccc1-c1ccccc1
InChIInChI=1S/C40H36BrN3O9/c1-49-37-36(53-40(48)44-32-19-11-9-17-30(32)26-14-6-3-7-15-26)35(34(33(24-45)50-37)51-38(46)42-28-22-20-27(41)21-23-28)52-39(47)43-31-18-10-8-16-29(31)25-12-4-2-5-13-25/h2-23,33-37,45H,24H2,1H3,(H,42,46)(H,43,47)(H,44,48)/t33-,34-,35+,36+,37+/m1/s1
InChIKeyPYWXMSGPHFBRJM-DWCHZDDLSA-N
MW782.64 g/mol
LogP8.30
Rot. Bonds10

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

[(2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis[(2-phenylphenyl)carbamoyloxy]oxan-3-yl] N-(4-bromophenyl)carbamate (PubChem CID 23777015) has the molecular formula C40H36BrN3O9 and a molecular weight of 782.64 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis[(2-phenylphenyl)carbamoyloxy]oxan-3-yl] N-(4-bromophenyl)carbamate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis[(2-phenylphenyl)carbamoyloxy]oxan-3-yl] N-(4-bromophenyl)carbamate
PubChem CID23777015
Molecular FormulaC40H36BrN3O9
Molecular Weight782.64 g/mol
Exact Mass781.16
IUPAC Name[(2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis[(2-phenylphenyl)carbamoyloxy]oxan-3-yl] N-(4-bromophenyl)carbamate
SMILESCO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(Br)cc2)[C@H](OC(=O)Nc2ccccc2-c2ccccc2)[C@@H]1OC(=O)Nc1ccccc1-c1ccccc1
InChIInChI=1S/C40H36BrN3O9/c1-49-37-36(53-40(48)44-32-19-11-9-17-30(32)26-14-6-3-7-15-26)35(34(33(24-45)50-37)51-38(46)42-28-22-20-27(41)21-23-28)52-39(47)43-31-18-10-8-16-29(31)25-12-4-2-5-13-25/h2-23,33-37,45H,24H2,1H3,(H,42,46)(H,43,47)(H,44,48)/t33-,34-,35+,36+,37+/m1/s1
InChIKeyPYWXMSGPHFBRJM-DWCHZDDLSA-N
XLogP8.30
TPSA153.68 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.64
LogP ≤ 58.30
H-Bond Donors ≤ 54
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,5S,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis[(2-phenylphenyl)carbamoyloxy]oxan-3-yl] N-(4-bromophenyl)carbamate?
The IUPAC name of [(2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis[(2-phenylphenyl)carbamoyloxy]oxan-3-yl] N-(4-bromophenyl)carbamate (CID 23777015) is [(2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis[(2-phenylphenyl)carbamoyloxy]oxan-3-yl] N-(4-bromophenyl)carbamate.
What is the SMILES notation for [(2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis[(2-phenylphenyl)carbamoyloxy]oxan-3-yl] N-(4-bromophenyl)carbamate?
The canonical SMILES for [(2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis[(2-phenylphenyl)carbamoyloxy]oxan-3-yl] N-(4-bromophenyl)carbamate is CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(Br)cc2)[C@H](OC(=O)Nc2ccccc2-c2ccccc2)[C@@H]1OC(=O)Nc1ccccc1-c1ccccc1.
What is the InChIKey of [(2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis[(2-phenylphenyl)carbamoyloxy]oxan-3-yl] N-(4-bromophenyl)carbamate?
The InChIKey is PYWXMSGPHFBRJM-DWCHZDDLSA-N. The full InChI is InChI=1S/C40H36BrN3O9/c1-49-37-36(53-40(48)44-32-19-11-9-17-30(32)26-14-6-3-7-15-26)35(34(33(24-45)50-37)51-38(46)42-28-22-20-27(41)21-23-28)52-39(47)43-31-18-10-8-16-29(31)25-12-4-2-5-13-25/h2-23,33-37,45H,24H2,1H3,(H,42,46)(H,43,47)(H,44,48)/t33-,34-,35+,36+,37+/m1/s1.
What are the key properties of [(2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis[(2-phenylphenyl)carbamoyloxy]oxan-3-yl] N-(4-bromophenyl)carbamate?
[(2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis[(2-phenylphenyl)carbamoyloxy]oxan-3-yl] N-(4-bromophenyl)carbamate has a molecular weight of 782.64 g/mol, XLogP of 8.30, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis[(2-phenylphenyl)carbamoyloxy]oxan-3-yl] N-(4-bromophenyl)carbamate is sourced from PubChem (CID 23777015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).