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

C42H41N3O9 — CID 23891056

IUPAC[(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis[(2-phenylphenyl)carbamoyloxy]oxan-3-yl] N-(3-ethylphenyl)carbamate
SMILESCCc1cccc(NC(=O)O[C@H]2[C@H](OC(=O)Nc3ccccc3-c3ccccc3)[C@@H](OC(=O)Nc3ccccc3-c3ccccc3)[C@@H](OC)O[C@@H]2CO)c1
InChIInChI=1S/C42H41N3O9/c1-3-27-15-14-20-30(25-27)43-40(47)52-36-35(26-46)51-39(50-2)38(54-42(49)45-34-24-13-11-22-32(34)29-18-8-5-9-19-29)37(36)53-41(48)44-33-23-12-10-21-31(33)28-16-6-4-7-17-28/h4-25,35-39,46H,3,26H2,1-2H3,(H,43,47)(H,44,48)(H,45,49)/t35-,36-,37+,38-,39+/m1/s1
InChIKeyGJUVCFPEPSJMQQ-QGVRFUEOSA-N
MW731.80 g/mol
LogP8.10
Rot. Bonds11

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

[(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis[(2-phenylphenyl)carbamoyloxy]oxan-3-yl] N-(3-ethylphenyl)carbamate (PubChem CID 23891056) has the molecular formula C42H41N3O9 and a molecular weight of 731.80 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis[(2-phenylphenyl)carbamoyloxy]oxan-3-yl] N-(3-ethylphenyl)carbamate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis[(2-phenylphenyl)carbamoyloxy]oxan-3-yl] N-(3-ethylphenyl)carbamate
PubChem CID23891056
Molecular FormulaC42H41N3O9
Molecular Weight731.80 g/mol
Exact Mass731.28
IUPAC Name[(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis[(2-phenylphenyl)carbamoyloxy]oxan-3-yl] N-(3-ethylphenyl)carbamate
SMILESCCc1cccc(NC(=O)O[C@H]2[C@H](OC(=O)Nc3ccccc3-c3ccccc3)[C@@H](OC(=O)Nc3ccccc3-c3ccccc3)[C@@H](OC)O[C@@H]2CO)c1
InChIInChI=1S/C42H41N3O9/c1-3-27-15-14-20-30(25-27)43-40(47)52-36-35(26-46)51-39(50-2)38(54-42(49)45-34-24-13-11-22-32(34)29-18-8-5-9-19-29)37(36)53-41(48)44-33-23-12-10-21-31(33)28-16-6-4-7-17-28/h4-25,35-39,46H,3,26H2,1-2H3,(H,43,47)(H,44,48)(H,45,49)/t35-,36-,37+,38-,39+/m1/s1
InChIKeyGJUVCFPEPSJMQQ-QGVRFUEOSA-N
XLogP8.10
TPSA153.68 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.80
LogP ≤ 58.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis[(2-phenylphenyl)carbamoyloxy]oxan-3-yl] N-(3-ethylphenyl)carbamate?
The IUPAC name of [(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis[(2-phenylphenyl)carbamoyloxy]oxan-3-yl] N-(3-ethylphenyl)carbamate (CID 23891056) is [(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis[(2-phenylphenyl)carbamoyloxy]oxan-3-yl] N-(3-ethylphenyl)carbamate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis[(2-phenylphenyl)carbamoyloxy]oxan-3-yl] N-(3-ethylphenyl)carbamate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis[(2-phenylphenyl)carbamoyloxy]oxan-3-yl] N-(3-ethylphenyl)carbamate is CCc1cccc(NC(=O)O[C@H]2[C@H](OC(=O)Nc3ccccc3-c3ccccc3)[C@@H](OC(=O)Nc3ccccc3-c3ccccc3)[C@@H](OC)O[C@@H]2CO)c1.
What is the InChIKey of [(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis[(2-phenylphenyl)carbamoyloxy]oxan-3-yl] N-(3-ethylphenyl)carbamate?
The InChIKey is GJUVCFPEPSJMQQ-QGVRFUEOSA-N. The full InChI is InChI=1S/C42H41N3O9/c1-3-27-15-14-20-30(25-27)43-40(47)52-36-35(26-46)51-39(50-2)38(54-42(49)45-34-24-13-11-22-32(34)29-18-8-5-9-19-29)37(36)53-41(48)44-33-23-12-10-21-31(33)28-16-6-4-7-17-28/h4-25,35-39,46H,3,26H2,1-2H3,(H,43,47)(H,44,48)(H,45,49)/t35-,36-,37+,38-,39+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis[(2-phenylphenyl)carbamoyloxy]oxan-3-yl] N-(3-ethylphenyl)carbamate?
[(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis[(2-phenylphenyl)carbamoyloxy]oxan-3-yl] N-(3-ethylphenyl)carbamate has a molecular weight of 731.80 g/mol, XLogP of 8.10, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis[(2-phenylphenyl)carbamoyloxy]oxan-3-yl] N-(3-ethylphenyl)carbamate is sourced from PubChem (CID 23891056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).