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

C21H28N2O5 — CID 6608419

IUPAC2-[(2S,6R)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide
SMILESC[C@H](CO)NC(=O)C[C@H]1CC=CCCC(=O)O[C@@H](c2ccccc2)CNC1=O
InChIInChI=1S/C21H28N2O5/c1-15(14-24)23-19(25)12-17-10-6-3-7-11-20(26)28-18(13-22-21(17)27)16-8-4-2-5-9-16/h2-6,8-9,15,17-18,24H,7,10-14H2,1H3,(H,22,27)(H,23,25)/t15-,17-,18-/m1/s1
InChIKeyOZGHJHNQBFQYNW-KBAYOESNSA-N
MW388.46 g/mol
LogP1.63
Rot. Bonds5

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

2-[(2S,6R)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide (PubChem CID 6608419) has the molecular formula C21H28N2O5 and a molecular weight of 388.46 g/mol. Its IUPAC name is 2-[(2S,6R)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide.

Molecular Properties

Compound Name2-[(2S,6R)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide
PubChem CID6608419
Molecular FormulaC21H28N2O5
Molecular Weight388.46 g/mol
Exact Mass388.20
IUPAC Name2-[(2S,6R)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide
SMILESC[C@H](CO)NC(=O)C[C@H]1CC=CCCC(=O)O[C@@H](c2ccccc2)CNC1=O
InChIInChI=1S/C21H28N2O5/c1-15(14-24)23-19(25)12-17-10-6-3-7-11-20(26)28-18(13-22-21(17)27)16-8-4-2-5-9-16/h2-6,8-9,15,17-18,24H,7,10-14H2,1H3,(H,22,27)(H,23,25)/t15-,17-,18-/m1/s1
InChIKeyOZGHJHNQBFQYNW-KBAYOESNSA-N
XLogP1.63
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,6R)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide?
The IUPAC name of 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) is 2-[(2S,6R)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide.
What is the SMILES notation for 2-[(2S,6R)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide?
The canonical SMILES for 2-[(2S,6R)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide is C[C@H](CO)NC(=O)C[C@H]1CC=CCCC(=O)O[C@@H](c2ccccc2)CNC1=O.
What is the InChIKey of 2-[(2S,6R)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide?
The InChIKey is OZGHJHNQBFQYNW-KBAYOESNSA-N. The full InChI is InChI=1S/C21H28N2O5/c1-15(14-24)23-19(25)12-17-10-6-3-7-11-20(26)28-18(13-22-21(17)27)16-8-4-2-5-9-16/h2-6,8-9,15,17-18,24H,7,10-14H2,1H3,(H,22,27)(H,23,25)/t15-,17-,18-/m1/s1.
What are the key properties of 2-[(2S,6R)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide?
2-[(2S,6R)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide has a molecular weight of 388.46 g/mol, XLogP of 1.63, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,6R)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide is sourced from PubChem (CID 6608419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).