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

C28H34N2O5 — CID 6608464

IUPAC2-[(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
SMILESC[C@@H](CO)NC(=O)C[C@H]1CC=CC[C@@H](Cc2ccccc2)C(=O)OC[C@@H](c2ccccc2)NC1=O
InChIInChI=1S/C28H34N2O5/c1-20(18-31)29-26(32)17-23-14-8-9-15-24(16-21-10-4-2-5-11-21)28(34)35-19-25(30-27(23)33)22-12-6-3-7-13-22/h2-13,20,23-25,31H,14-19H2,1H3,(H,29,32)(H,30,33)/t20-,23+,24-,25-/m0/s1
InChIKeyJFKLZIHOMFGGCQ-PQVVKJAFSA-N
MW478.59 g/mol
LogP3.10
Rot. Bonds7

About 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

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 (PubChem CID 6608464) has the molecular formula C28H34N2O5 and a molecular weight of 478.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID6608464
Molecular FormulaC28H34N2O5
Molecular Weight478.59 g/mol
Exact Mass478.25
IUPAC Name2-[(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
SMILESC[C@@H](CO)NC(=O)C[C@H]1CC=CC[C@@H](Cc2ccccc2)C(=O)OC[C@@H](c2ccccc2)NC1=O
InChIInChI=1S/C28H34N2O5/c1-20(18-31)29-26(32)17-23-14-8-9-15-24(16-21-10-4-2-5-11-21)28(34)35-19-25(30-27(23)33)22-12-6-3-7-13-22/h2-13,20,23-25,31H,14-19H2,1H3,(H,29,32)(H,30,33)/t20-,23+,24-,25-/m0/s1
InChIKeyJFKLZIHOMFGGCQ-PQVVKJAFSA-N
XLogP3.10
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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,12R)-12-benzyl-5,13-dioxo-3-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[(2S)-1-hydroxypropan-2-yl]acetamide
CID 6609149
2-[(3R,6R,11R)-11-benzyl-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide
CID 6608470
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-[(3S,6R,13R)-13-benzyl-5,14-dioxo-3-phenyl-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide
CID 6609282
2-[(3R,6R,11S)-11-benzyl-3-(benzylsulfanylmethyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide
CID 6607677
2-[11-benzyl-3-(cyclohexylmethyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-(1-hydroxypropan-2-yl)acetamide
CID 4091391
2-[11-benzyl-5,12-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclododec-8-en-6-yl]-N-(1-hydroxypropan-2-yl)acetamide
CID 3635764
2-[(3S,6R,11R)-11-benzyl-5,12-dioxo-3-propan-2-yl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide
CID 6607778
2-[(3S,6R,11S)-11-benzyl-5,12-dioxo-3-propan-2-yl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide
CID 6607776

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H](CO)NC(=O)C[C@H]1CC=CC[C@@H](Cc2ccccc2)C(=O)OC[C@@H](c2ccccc2)NC1=O.
What is the InChIKey of 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?
The InChIKey is JFKLZIHOMFGGCQ-PQVVKJAFSA-N. The full InChI is InChI=1S/C28H34N2O5/c1-20(18-31)29-26(32)17-23-14-8-9-15-24(16-21-10-4-2-5-11-21)28(34)35-19-25(30-27(23)33)22-12-6-3-7-13-22/h2-13,20,23-25,31H,14-19H2,1H3,(H,29,32)(H,30,33)/t20-,23+,24-,25-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 478.59 g/mol, XLogP of 3.10, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 6608464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).