2-[(3R,11S)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]-N-[(4-phenylphenyl)methyl]acetamide

C31H32N2O4 — CID 123904949

IUPAC2-[(3R,11S)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]-N-[(4-phenylphenyl)methyl]acetamide
SMILESO=C(C[C@@H]1CC=CCCC(=O)N[C@H](c2ccccc2)COC1=O)NCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C31H32N2O4/c34-29-15-9-3-8-14-27(31(36)37-22-28(33-29)26-12-6-2-7-13-26)20-30(35)32-21-23-16-18-25(19-17-23)24-10-4-1-5-11-24/h1-8,10-13,16-19,27-28H,9,14-15,20-22H2,(H,32,35)(H,33,34)/t27-,28-/m0/s1
InChIKeyCHMAVTSDBNJCAG-NSOVKSMOSA-N
MW496.61 g/mol
LogP5.12
Rot. Bonds6

About 2-[(3R,11S)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]-N-[(4-phenylphenyl)methyl]acetamide

2-[(3R,11S)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]-N-[(4-phenylphenyl)methyl]acetamide (PubChem CID 123904949) has the molecular formula C31H32N2O4 and a molecular weight of 496.61 g/mol. Its IUPAC name is 2-[(3R,11S)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]-N-[(4-phenylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(3R,11S)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]-N-[(4-phenylphenyl)methyl]acetamide
PubChem CID123904949
Molecular FormulaC31H32N2O4
Molecular Weight496.61 g/mol
Exact Mass496.24
IUPAC Name2-[(3R,11S)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]-N-[(4-phenylphenyl)methyl]acetamide
SMILESO=C(C[C@@H]1CC=CCCC(=O)N[C@H](c2ccccc2)COC1=O)NCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C31H32N2O4/c34-29-15-9-3-8-14-27(31(36)37-22-28(33-29)26-12-6-2-7-13-26)20-30(35)32-21-23-16-18-25(19-17-23)24-10-4-1-5-11-24/h1-8,10-13,16-19,27-28H,9,14-15,20-22H2,(H,32,35)(H,33,34)/t27-,28-/m0/s1
InChIKeyCHMAVTSDBNJCAG-NSOVKSMOSA-N
XLogP5.12
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.61
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(3R,11S)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]-N-[(4-phenylphenyl)methyl]acetamide?
The IUPAC name of 2-[(3R,11S)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]-N-[(4-phenylphenyl)methyl]acetamide (CID 123904949) is 2-[(3R,11S)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]-N-[(4-phenylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[(3R,11S)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]-N-[(4-phenylphenyl)methyl]acetamide?
The canonical SMILES for 2-[(3R,11S)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]-N-[(4-phenylphenyl)methyl]acetamide is O=C(C[C@@H]1CC=CCCC(=O)N[C@H](c2ccccc2)COC1=O)NCc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-[(3R,11S)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]-N-[(4-phenylphenyl)methyl]acetamide?
The InChIKey is CHMAVTSDBNJCAG-NSOVKSMOSA-N. The full InChI is InChI=1S/C31H32N2O4/c34-29-15-9-3-8-14-27(31(36)37-22-28(33-29)26-12-6-2-7-13-26)20-30(35)32-21-23-16-18-25(19-17-23)24-10-4-1-5-11-24/h1-8,10-13,16-19,27-28H,9,14-15,20-22H2,(H,32,35)(H,33,34)/t27-,28-/m0/s1.
What are the key properties of 2-[(3R,11S)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]-N-[(4-phenylphenyl)methyl]acetamide?
2-[(3R,11S)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]-N-[(4-phenylphenyl)methyl]acetamide has a molecular weight of 496.61 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,11S)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]-N-[(4-phenylphenyl)methyl]acetamide is sourced from PubChem (CID 123904949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).