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

C26H36N2O5 — CID 6609514

IUPAC2-[(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
SMILESO=C(C[C@H]1CC=CCCCCC(=O)OC[C@@H]2CCCN2C1=O)N[C@H](CO)Cc1ccccc1
InChIInChI=1S/C26H36N2O5/c29-18-22(16-20-10-5-4-6-11-20)27-24(30)17-21-12-7-2-1-3-8-14-25(31)33-19-23-13-9-15-28(23)26(21)32/h2,4-7,10-11,21-23,29H,1,3,8-9,12-19H2,(H,27,30)/t21-,22+,23+/m1/s1
InChIKeySYUWSTRWRPEZPN-VJBWXMMDSA-N
MW456.58 g/mol
LogP2.77
Rot. Bonds6

About 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

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 (PubChem CID 6609514) has the molecular formula C26H36N2O5 and a molecular weight of 456.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID6609514
Molecular FormulaC26H36N2O5
Molecular Weight456.58 g/mol
Exact Mass456.26
IUPAC Name2-[(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
SMILESO=C(C[C@H]1CC=CCCCCC(=O)OC[C@@H]2CCCN2C1=O)N[C@H](CO)Cc1ccccc1
InChIInChI=1S/C26H36N2O5/c29-18-22(16-20-10-5-4-6-11-20)27-24(30)17-21-12-7-2-1-3-8-14-25(31)33-19-23-13-9-15-28(23)26(21)32/h2,4-7,10-11,21-23,29H,1,3,8-9,12-19H2,(H,27,30)/t21-,22+,23+/m1/s1
InChIKeySYUWSTRWRPEZPN-VJBWXMMDSA-N
XLogP2.77
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.58
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

2-[(3R,9R,13S)-9-benzyl-2,10-dioxo-11-oxa-1-azabicyclo[11.3.0]hexadec-5-en-3-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide
CID 6609006
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)-5,14-dioxo-3-phenyl-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide
CID 6609614
N-benzyl-2-(2,11-dioxo-12-oxa-1-azabicyclo[12.3.0]heptadec-5-en-3-yl)-N-(2-hydroxyethyl)acetamide
CID 3591249
benzyl N-[3-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-8-yl]carbamate
CID 4186734
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
2-[(3R,8S,12S)-8-benzyl-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide
CID 6608260
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)-5,13-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-(7,16-dioxo-17-oxa-6-azaspiro[4.13]octadec-10-en-8-yl)-N-(1-hydroxy-3-phenylpropan-2-yl)acetamide
CID 3658698
N-[(4-chlorophenyl)methyl]-2-[(3S,5E,12R)-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]acetamide
CID 70680406

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(C[C@H]1CC=CCCCCC(=O)OC[C@@H]2CCCN2C1=O)N[C@H](CO)Cc1ccccc1.
What is the InChIKey of 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?
The InChIKey is SYUWSTRWRPEZPN-VJBWXMMDSA-N. The full InChI is InChI=1S/C26H36N2O5/c29-18-22(16-20-10-5-4-6-11-20)27-24(30)17-21-12-7-2-1-3-8-14-25(31)33-19-23-13-9-15-28(23)26(21)32/h2,4-7,10-11,21-23,29H,1,3,8-9,12-19H2,(H,27,30)/t21-,22+,23+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 456.58 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 6609514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).