2-[(3R,6R)-5,14-dioxo-3-phenyl-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide

C29H36N2O5 — CID 6609614

IUPAC2-[(3R,6R)-5,14-dioxo-3-phenyl-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide
SMILESO=C(C[C@H]1CC=CCCCCC(=O)OC[C@@H](c2ccccc2)NC1=O)N[C@H](CO)Cc1ccccc1
InChIInChI=1S/C29H36N2O5/c32-20-25(18-22-12-6-4-7-13-22)30-27(33)19-24-16-8-2-1-3-11-17-28(34)36-21-26(31-29(24)35)23-14-9-5-10-15-23/h2,4-10,12-15,24-26,32H,1,3,11,16-21H2,(H,30,33)(H,31,35)/t24-,25+,26+/m1/s1
InChIKeyZFGYUZBISMWPFF-ZNZIZOMTSA-N
MW492.62 g/mol
LogP3.63
Rot. Bonds7

About 2-[(3R,6R)-5,14-dioxo-3-phenyl-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide

2-[(3R,6R)-5,14-dioxo-3-phenyl-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide (PubChem CID 6609614) has the molecular formula C29H36N2O5 and a molecular weight of 492.62 g/mol. Its IUPAC name is 2-[(3R,6R)-5,14-dioxo-3-phenyl-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide.

Molecular Properties

Compound Name2-[(3R,6R)-5,14-dioxo-3-phenyl-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide
PubChem CID6609614
Molecular FormulaC29H36N2O5
Molecular Weight492.62 g/mol
Exact Mass492.26
IUPAC Name2-[(3R,6R)-5,14-dioxo-3-phenyl-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide
SMILESO=C(C[C@H]1CC=CCCCCC(=O)OC[C@@H](c2ccccc2)NC1=O)N[C@H](CO)Cc1ccccc1
InChIInChI=1S/C29H36N2O5/c32-20-25(18-22-12-6-4-7-13-22)30-27(33)19-24-16-8-2-1-3-11-17-28(34)36-21-26(31-29(24)35)23-14-9-5-10-15-23/h2,4-10,12-15,24-26,32H,1,3,11,16-21H2,(H,30,33)(H,31,35)/t24-,25+,26+/m1/s1
InChIKeyZFGYUZBISMWPFF-ZNZIZOMTSA-N
XLogP3.63
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 ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(3S,6R)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide
CID 6607763
2-(5,13-dioxo-3-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl)-N-[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]acetamide
CID 4279721
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)-3-benzyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide
CID 6609572
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)-3-benzyl-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide
CID 6608615
2-(5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl)-N-(1-hydroxy-3-phenylpropan-2-yl)acetamide
CID 4078725
N-[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-(3-methyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl)acetamide
CID 3539752
2-[(3S,6R)-5,14-dioxo-3-(phenylmethoxymethyl)-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]acetamide
CID 6609426
2-(7,16-dioxo-17-oxa-6-azaspiro[4.13]octadec-10-en-8-yl)-N-(1-hydroxy-3-phenylpropan-2-yl)acetamide
CID 3658698
2-[(3S,6R)-5,13-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide
CID 6608633
2-[(3R,14S)-2,11-dioxo-12-oxa-1-azabicyclo[12.3.0]heptadec-5-en-3-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide
CID 6609514

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6R)-5,14-dioxo-3-phenyl-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide?
The IUPAC name of 2-[(3R,6R)-5,14-dioxo-3-phenyl-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide (CID 6609614) is 2-[(3R,6R)-5,14-dioxo-3-phenyl-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide.
What is the SMILES notation for 2-[(3R,6R)-5,14-dioxo-3-phenyl-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide?
The canonical SMILES for 2-[(3R,6R)-5,14-dioxo-3-phenyl-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide is O=C(C[C@H]1CC=CCCCCC(=O)OC[C@@H](c2ccccc2)NC1=O)N[C@H](CO)Cc1ccccc1.
What is the InChIKey of 2-[(3R,6R)-5,14-dioxo-3-phenyl-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide?
The InChIKey is ZFGYUZBISMWPFF-ZNZIZOMTSA-N. The full InChI is InChI=1S/C29H36N2O5/c32-20-25(18-22-12-6-4-7-13-22)30-27(33)19-24-16-8-2-1-3-11-17-28(34)36-21-26(31-29(24)35)23-14-9-5-10-15-23/h2,4-10,12-15,24-26,32H,1,3,11,16-21H2,(H,30,33)(H,31,35)/t24-,25+,26+/m1/s1.
What are the key properties of 2-[(3R,6R)-5,14-dioxo-3-phenyl-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide?
2-[(3R,6R)-5,14-dioxo-3-phenyl-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide has a molecular weight of 492.62 g/mol, XLogP of 3.63, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,6R)-5,14-dioxo-3-phenyl-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide is sourced from PubChem (CID 6609614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).