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

C29H36N2O5 — CID 6609149

IUPAC2-[(3R,6R,12R)-12-benzyl-5,13-dioxo-3-phenyl-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](c2ccccc2)NC1=O
InChIInChI=1S/C29H36N2O5/c1-21(19-32)30-27(33)18-24-15-9-4-10-16-25(17-22-11-5-2-6-12-22)29(35)36-20-26(31-28(24)34)23-13-7-3-8-14-23/h2-9,11-14,21,24-26,32H,10,15-20H2,1H3,(H,30,33)(H,31,34)/t21-,24+,25+,26-/m0/s1
InChIKeyZPCCJJVMEDYJOL-WSZJRCBQSA-N
MW492.62 g/mol
LogP3.49
Rot. Bonds7

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

2-[(3R,6R,12R)-12-benzyl-5,13-dioxo-3-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2S)-1-hydroxypropan-2-yl]acetamide (PubChem CID 6609149) has the molecular formula C29H36N2O5 and a molecular weight of 492.62 g/mol. Its IUPAC name is 2-[(3R,6R,12R)-12-benzyl-5,13-dioxo-3-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2S)-1-hydroxypropan-2-yl]acetamide.

Molecular Properties

Compound Name2-[(3R,6R,12R)-12-benzyl-5,13-dioxo-3-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2S)-1-hydroxypropan-2-yl]acetamide
PubChem CID6609149
Molecular FormulaC29H36N2O5
Molecular Weight492.62 g/mol
Exact Mass492.26
IUPAC Name2-[(3R,6R,12R)-12-benzyl-5,13-dioxo-3-phenyl-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](c2ccccc2)NC1=O
InChIInChI=1S/C29H36N2O5/c1-21(19-32)30-27(33)18-24-15-9-4-10-16-25(17-22-11-5-2-6-12-22)29(35)36-20-26(31-28(24)34)23-13-7-3-8-14-23/h2-9,11-14,21,24-26,32H,10,15-20H2,1H3,(H,30,33)(H,31,34)/t21-,24+,25+,26-/m0/s1
InChIKeyZPCCJJVMEDYJOL-WSZJRCBQSA-N
XLogP3.49
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

2-[(3R,6R,11S)-11-benzyl-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2S)-1-hydroxypropan-2-yl]acetamide
CID 6608464
2-[(3S,6R,11S)-11-benzyl-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2S)-1-hydroxypropan-2-yl]acetamide
CID 6607719
2-[(3R,6R,11S)-11-benzyl-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide
CID 6608460
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
2-[(3S,6R,13R)-13-benzyl-5,14-dioxo-3-phenyl-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide
CID 6609282
2-[(3R,6R,11R)-11-benzyl-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide
CID 6608470
2-[(3S,6R,11S)-11-benzyl-5,12-dioxo-3-propan-2-yl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide
CID 6607685
benzyl 12-benzyl-6-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-ene-3-carboxylate
CID 4257587
2-[(3S,6R,12R)-12-benzyl-5,13-dioxo-3-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide
CID 6608721
2-[(3S,6R,12R)-12-benzyl-5,13-dioxo-3-propan-2-yl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide
CID 6608662
2-(12-benzyl-5,13-dioxo-3-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl)-N-[2-(2-hydroxyethoxy)ethyl]acetamide
CID 4115749
2-[(3S,6R,13R)-13-benzyl-5,14-dioxo-3-(phenylmethoxymethyl)-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide
CID 6609218

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6R,12R)-12-benzyl-5,13-dioxo-3-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2S)-1-hydroxypropan-2-yl]acetamide?
The IUPAC name of 2-[(3R,6R,12R)-12-benzyl-5,13-dioxo-3-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2S)-1-hydroxypropan-2-yl]acetamide (CID 6609149) is 2-[(3R,6R,12R)-12-benzyl-5,13-dioxo-3-phenyl-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)-12-benzyl-5,13-dioxo-3-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2S)-1-hydroxypropan-2-yl]acetamide?
The canonical SMILES for 2-[(3R,6R,12R)-12-benzyl-5,13-dioxo-3-phenyl-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](c2ccccc2)NC1=O.
What is the InChIKey of 2-[(3R,6R,12R)-12-benzyl-5,13-dioxo-3-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2S)-1-hydroxypropan-2-yl]acetamide?
The InChIKey is ZPCCJJVMEDYJOL-WSZJRCBQSA-N. The full InChI is InChI=1S/C29H36N2O5/c1-21(19-32)30-27(33)18-24-15-9-4-10-16-25(17-22-11-5-2-6-12-22)29(35)36-20-26(31-28(24)34)23-13-7-3-8-14-23/h2-9,11-14,21,24-26,32H,10,15-20H2,1H3,(H,30,33)(H,31,34)/t21-,24+,25+,26-/m0/s1.
What are the key properties of 2-[(3R,6R,12R)-12-benzyl-5,13-dioxo-3-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2S)-1-hydroxypropan-2-yl]acetamide?
2-[(3R,6R,12R)-12-benzyl-5,13-dioxo-3-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2S)-1-hydroxypropan-2-yl]acetamide has a molecular weight of 492.62 g/mol, XLogP of 3.49, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,6R,12R)-12-benzyl-5,13-dioxo-3-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2S)-1-hydroxypropan-2-yl]acetamide is sourced from PubChem (CID 6609149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).