2-[(3R,6R,12R)-3,12-dibenzyl-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2S)-1-hydroxypropan-2-yl]acetamide

C30H38N2O5 — CID 6609089

IUPAC2-[(3R,6R,12R)-3,12-dibenzyl-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2S)-1-hydroxypropan-2-yl]acetamide
SMILESC[C@@H](CO)NC(=O)C[C@H]1CC=CCC[C@H](Cc2ccccc2)C(=O)OC[C@@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C30H38N2O5/c1-22(20-33)31-28(34)19-25-15-9-4-10-16-26(17-23-11-5-2-6-12-23)30(36)37-21-27(32-29(25)35)18-24-13-7-3-8-14-24/h2-9,11-14,22,25-27,33H,10,15-21H2,1H3,(H,31,34)(H,32,35)/t22-,25+,26+,27+/m0/s1
InChIKeyQMAYEUXLIXSVFY-KVVRFYPFSA-N
MW506.64 g/mol
LogP3.36
Rot. Bonds8

About 2-[(3R,6R,12R)-3,12-dibenzyl-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2S)-1-hydroxypropan-2-yl]acetamide

2-[(3R,6R,12R)-3,12-dibenzyl-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2S)-1-hydroxypropan-2-yl]acetamide (PubChem CID 6609089) has the molecular formula C30H38N2O5 and a molecular weight of 506.64 g/mol. Its IUPAC name is 2-[(3R,6R,12R)-3,12-dibenzyl-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2S)-1-hydroxypropan-2-yl]acetamide.

Molecular Properties

Compound Name2-[(3R,6R,12R)-3,12-dibenzyl-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2S)-1-hydroxypropan-2-yl]acetamide
PubChem CID6609089
Molecular FormulaC30H38N2O5
Molecular Weight506.64 g/mol
Exact Mass506.28
IUPAC Name2-[(3R,6R,12R)-3,12-dibenzyl-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2S)-1-hydroxypropan-2-yl]acetamide
SMILESC[C@@H](CO)NC(=O)C[C@H]1CC=CCC[C@H](Cc2ccccc2)C(=O)OC[C@@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C30H38N2O5/c1-22(20-33)31-28(34)19-25-15-9-4-10-16-26(17-23-11-5-2-6-12-23)30(36)37-21-27(32-29(25)35)18-24-13-7-3-8-14-24/h2-9,11-14,22,25-27,33H,10,15-21H2,1H3,(H,31,34)(H,32,35)/t22-,25+,26+,27+/m0/s1
InChIKeyQMAYEUXLIXSVFY-KVVRFYPFSA-N
XLogP3.36
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.64
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6R,12R)-3,12-dibenzyl-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2S)-1-hydroxypropan-2-yl]acetamide?
The IUPAC name of 2-[(3R,6R,12R)-3,12-dibenzyl-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2S)-1-hydroxypropan-2-yl]acetamide (CID 6609089) is 2-[(3R,6R,12R)-3,12-dibenzyl-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2S)-1-hydroxypropan-2-yl]acetamide.
What is the SMILES notation for 2-[(3R,6R,12R)-3,12-dibenzyl-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2S)-1-hydroxypropan-2-yl]acetamide?
The canonical SMILES for 2-[(3R,6R,12R)-3,12-dibenzyl-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2S)-1-hydroxypropan-2-yl]acetamide is C[C@@H](CO)NC(=O)C[C@H]1CC=CCC[C@H](Cc2ccccc2)C(=O)OC[C@@H](Cc2ccccc2)NC1=O.
What is the InChIKey of 2-[(3R,6R,12R)-3,12-dibenzyl-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2S)-1-hydroxypropan-2-yl]acetamide?
The InChIKey is QMAYEUXLIXSVFY-KVVRFYPFSA-N. The full InChI is InChI=1S/C30H38N2O5/c1-22(20-33)31-28(34)19-25-15-9-4-10-16-26(17-23-11-5-2-6-12-23)30(36)37-21-27(32-29(25)35)18-24-13-7-3-8-14-24/h2-9,11-14,22,25-27,33H,10,15-21H2,1H3,(H,31,34)(H,32,35)/t22-,25+,26+,27+/m0/s1.
What are the key properties of 2-[(3R,6R,12R)-3,12-dibenzyl-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2S)-1-hydroxypropan-2-yl]acetamide?
2-[(3R,6R,12R)-3,12-dibenzyl-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2S)-1-hydroxypropan-2-yl]acetamide has a molecular weight of 506.64 g/mol, XLogP of 3.36, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,6R,12R)-3,12-dibenzyl-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2S)-1-hydroxypropan-2-yl]acetamide is sourced from PubChem (CID 6609089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).