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

C22H30N2O5 — CID 6609175

IUPAC2-[(2R,6R)-5,13-dioxo-2-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide
SMILESC[C@H](CO)NC(=O)C[C@H]1CC=CCCCC(=O)O[C@H](c2ccccc2)CNC1=O
InChIInChI=1S/C22H30N2O5/c1-16(15-25)24-20(26)13-18-11-5-2-3-8-12-21(27)29-19(14-23-22(18)28)17-9-6-4-7-10-17/h2,4-7,9-10,16,18-19,25H,3,8,11-15H2,1H3,(H,23,28)(H,24,26)/t16-,18-,19+/m1/s1
InChIKeyXJMVNZLSVCTDQH-QRQLOZEOSA-N
MW402.49 g/mol
LogP2.02
Rot. Bonds5

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

2-[(2R,6R)-5,13-dioxo-2-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide (PubChem CID 6609175) has the molecular formula C22H30N2O5 and a molecular weight of 402.49 g/mol. Its IUPAC name is 2-[(2R,6R)-5,13-dioxo-2-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide.

Molecular Properties

Compound Name2-[(2R,6R)-5,13-dioxo-2-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide
PubChem CID6609175
Molecular FormulaC22H30N2O5
Molecular Weight402.49 g/mol
Exact Mass402.22
IUPAC Name2-[(2R,6R)-5,13-dioxo-2-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide
SMILESC[C@H](CO)NC(=O)C[C@H]1CC=CCCCC(=O)O[C@H](c2ccccc2)CNC1=O
InChIInChI=1S/C22H30N2O5/c1-16(15-25)24-20(26)13-18-11-5-2-3-8-12-21(27)29-19(14-23-22(18)28)17-9-6-4-7-10-17/h2,4-7,9-10,16,18-19,25H,3,8,11-15H2,1H3,(H,23,28)(H,24,26)/t16-,18-,19+/m1/s1
InChIKeyXJMVNZLSVCTDQH-QRQLOZEOSA-N
XLogP2.02
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 52.02
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-[(2S,6R)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide
CID 6608419
2-[(2R,6S,8E)-5,13-dioxo-2-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]acetic acid
CID 118867236
2-[(2R,6R)-5,13-dioxo-2-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide
CID 6609190
2-(5,14-dioxo-2-phenyl-1-oxa-4-azacyclotetradec-8-en-6-yl)-N-[1-(hydroxymethyl)cyclopentyl]acetamide
CID 5173956
2-[(2S,6R)-5,14-dioxo-2-phenyl-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide
CID 6609598
N-benzyl-2-[(2R,6R,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide
CID 118882088
2-[(3R,6R)-3-benzyl-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2S)-1-hydroxypropan-2-yl]acetamide
CID 6609088
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-(cyclohexylmethyl)-2-[(6S)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide
CID 123742705
2-[(2R,6S,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N,N-diethylacetamide
CID 86714967
N-benzyl-2-(5,14-dioxo-2-phenyl-1-oxa-4-azacyclotetradec-8-en-6-yl)-N-(2-hydroxyethyl)acetamide
CID 3690775
2-[(2S,6R)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide
CID 6608435

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,6R)-5,13-dioxo-2-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide?
The IUPAC name of 2-[(2R,6R)-5,13-dioxo-2-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide (CID 6609175) is 2-[(2R,6R)-5,13-dioxo-2-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide.
What is the SMILES notation for 2-[(2R,6R)-5,13-dioxo-2-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide?
The canonical SMILES for 2-[(2R,6R)-5,13-dioxo-2-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide is C[C@H](CO)NC(=O)C[C@H]1CC=CCCCC(=O)O[C@H](c2ccccc2)CNC1=O.
What is the InChIKey of 2-[(2R,6R)-5,13-dioxo-2-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide?
The InChIKey is XJMVNZLSVCTDQH-QRQLOZEOSA-N. The full InChI is InChI=1S/C22H30N2O5/c1-16(15-25)24-20(26)13-18-11-5-2-3-8-12-21(27)29-19(14-23-22(18)28)17-9-6-4-7-10-17/h2,4-7,9-10,16,18-19,25H,3,8,11-15H2,1H3,(H,23,28)(H,24,26)/t16-,18-,19+/m1/s1.
What are the key properties of 2-[(2R,6R)-5,13-dioxo-2-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide?
2-[(2R,6R)-5,13-dioxo-2-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide has a molecular weight of 402.49 g/mol, XLogP of 2.02, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,6R)-5,13-dioxo-2-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide is sourced from PubChem (CID 6609175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).