N-benzyl-2-[(2R,6R,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide

C25H28N2O4 — CID 118882088

IUPACN-benzyl-2-[(2R,6R,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide
SMILESO=C(C[C@H]1C/C=C/CCC(=O)O[C@H](c2ccccc2)CNC1=O)NCc1ccccc1
InChIInChI=1S/C25H28N2O4/c28-23(26-17-19-10-4-1-5-11-19)16-21-14-8-3-9-15-24(29)31-22(18-27-25(21)30)20-12-6-2-7-13-20/h1-8,10-13,21-22H,9,14-18H2,(H,26,28)(H,27,30)/b8-3+/t21-,22+/m1/s1
InChIKeyPIGLRLDJYZMEGZ-UKBGMLLHSA-N
MW420.51 g/mol
LogP3.45
Rot. Bonds5

About N-benzyl-2-[(2R,6R,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide

N-benzyl-2-[(2R,6R,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide (PubChem CID 118882088) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is N-benzyl-2-[(2R,6R,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[(2R,6R,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide
PubChem CID118882088
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC NameN-benzyl-2-[(2R,6R,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide
SMILESO=C(C[C@H]1C/C=C/CCC(=O)O[C@H](c2ccccc2)CNC1=O)NCc1ccccc1
InChIInChI=1S/C25H28N2O4/c28-23(26-17-19-10-4-1-5-11-19)16-21-14-8-3-9-15-24(29)31-22(18-27-25(21)30)20-12-6-2-7-13-20/h1-8,10-13,21-22H,9,14-18H2,(H,26,28)(H,27,30)/b8-3+/t21-,22+/m1/s1
InChIKeyPIGLRLDJYZMEGZ-UKBGMLLHSA-N
XLogP3.45
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2R,6S,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 118882139
N-[(4-chlorophenyl)methyl]-2-[(6S)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide
CID 123672942
2-[(2R,6S)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 123531879
2-[(2R,6S,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 118880044
2-[(2R,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(4-nitrophenyl)methyl]acetamide
CID 143884042
N-(cyclohexylmethyl)-2-[(6S)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide
CID 123742705
N-[(1-benzylpiperidin-4-yl)methyl]-2-[(6S)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide
CID 123479393
2-[(2S,6R)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide
CID 6608435
2-[(2S,6R)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide
CID 6608419
3-[(2R,6R,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(4-nitrophenyl)methyl]propanamide
CID 149471664
2-[(2R,6S,8E)-5,13-dioxo-2-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]acetic acid
CID 118867236
2-[(2R,6S,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N,N-diethylacetamide
CID 86714967

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(2R,6R,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide?
The IUPAC name of N-benzyl-2-[(2R,6R,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide (CID 118882088) is N-benzyl-2-[(2R,6R,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide.
What is the SMILES notation for N-benzyl-2-[(2R,6R,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide?
The canonical SMILES for N-benzyl-2-[(2R,6R,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide is O=C(C[C@H]1C/C=C/CCC(=O)O[C@H](c2ccccc2)CNC1=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[(2R,6R,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide?
The InChIKey is PIGLRLDJYZMEGZ-UKBGMLLHSA-N. The full InChI is InChI=1S/C25H28N2O4/c28-23(26-17-19-10-4-1-5-11-19)16-21-14-8-3-9-15-24(29)31-22(18-27-25(21)30)20-12-6-2-7-13-20/h1-8,10-13,21-22H,9,14-18H2,(H,26,28)(H,27,30)/b8-3+/t21-,22+/m1/s1.
What are the key properties of N-benzyl-2-[(2R,6R,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide?
N-benzyl-2-[(2R,6R,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide has a molecular weight of 420.51 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(2R,6R,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide is sourced from PubChem (CID 118882088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).