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

C25H34N2O5 — CID 6608260

IUPAC2-[(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
SMILESC[C@H](CO)NC(=O)C[C@H]1CC=CC[C@@H](Cc2ccccc2)C(=O)OC[C@@H]2CCCN2C1=O
InChIInChI=1S/C25H34N2O5/c1-18(16-28)26-23(29)15-20-10-5-6-11-21(14-19-8-3-2-4-9-19)25(31)32-17-22-12-7-13-27(22)24(20)30/h2-6,8-9,18,20-22,28H,7,10-17H2,1H3,(H,26,29)/t18-,20-,21+,22+/m1/s1
InChIKeyUYBGFQRZEDFPDQ-YJMBLLCNSA-N
MW442.56 g/mol
LogP2.23
Rot. Bonds6

About 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

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 (PubChem CID 6608260) has the molecular formula C25H34N2O5 and a molecular weight of 442.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID6608260
Molecular FormulaC25H34N2O5
Molecular Weight442.56 g/mol
Exact Mass442.25
IUPAC Name2-[(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
SMILESC[C@H](CO)NC(=O)C[C@H]1CC=CC[C@@H](Cc2ccccc2)C(=O)OC[C@@H]2CCCN2C1=O
InChIInChI=1S/C25H34N2O5/c1-18(16-28)26-23(29)15-20-10-5-6-11-21(14-19-8-3-2-4-9-19)25(31)32-17-22-12-7-13-27(22)24(20)30/h2-6,8-9,18,20-22,28H,7,10-17H2,1H3,(H,26,29)/t18-,20-,21+,22+/m1/s1
InChIKeyUYBGFQRZEDFPDQ-YJMBLLCNSA-N
XLogP2.23
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 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-(2,10-dioxo-11-oxa-1-azabicyclo[11.3.0]hexadec-5-en-3-yl)-N-(1-hydroxypropan-2-yl)acetamide
CID 4055252
2-[(3R,5Z,8R,12S)-8-benzyl-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]-N-(2-phenylethyl)acetamide;molecular hydrogen
CID 143883986
2-[(3R,8S,12S)-8-benzyl-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide
CID 6608276
9H-fluoren-9-ylmethyl N-[(3R,9R,13S)-3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-2,10-dioxo-11-oxa-1-azabicyclo[11.3.0]hexadec-5-en-9-yl]carbamate
CID 23307483
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
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-[(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
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-[(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,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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H](CO)NC(=O)C[C@H]1CC=CC[C@@H](Cc2ccccc2)C(=O)OC[C@@H]2CCCN2C1=O.
What is the InChIKey of 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?
The InChIKey is UYBGFQRZEDFPDQ-YJMBLLCNSA-N. The full InChI is InChI=1S/C25H34N2O5/c1-18(16-28)26-23(29)15-20-10-5-6-11-21(14-19-8-3-2-4-9-19)25(31)32-17-22-12-7-13-27(22)24(20)30/h2-6,8-9,18,20-22,28H,7,10-17H2,1H3,(H,26,29)/t18-,20-,21+,22+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 442.56 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 6608260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).