N-[(4-chlorophenyl)methyl]-2-[(2R,6S,11S)-11-methyl-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide

C26H29ClN2O4 — CID 123764328

IUPACN-[(4-chlorophenyl)methyl]-2-[(2R,6S,11S)-11-methyl-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide
SMILESC[C@H]1CC=CC[C@@H](CC(=O)NCc2ccc(Cl)cc2)C(=O)NC[C@@H](c2ccccc2)OC1=O
InChIInChI=1S/C26H29ClN2O4/c1-18-7-5-6-10-21(15-24(30)28-16-19-11-13-22(27)14-12-19)25(31)29-17-23(33-26(18)32)20-8-3-2-4-9-20/h2-6,8-9,11-14,18,21,23H,7,10,15-17H2,1H3,(H,28,30)(H,29,31)/t18-,21-,23-/m0/s1
InChIKeyMQSRAFUJPUTHLB-HARLFGEKSA-N
MW468.98 g/mol
LogP4.35
Rot. Bonds5

About N-[(4-chlorophenyl)methyl]-2-[(2R,6S,11S)-11-methyl-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide

N-[(4-chlorophenyl)methyl]-2-[(2R,6S,11S)-11-methyl-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide (PubChem CID 123764328) has the molecular formula C26H29ClN2O4 and a molecular weight of 468.98 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[(2R,6S,11S)-11-methyl-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-[(2R,6S,11S)-11-methyl-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide
PubChem CID123764328
Molecular FormulaC26H29ClN2O4
Molecular Weight468.98 g/mol
Exact Mass468.18
IUPAC NameN-[(4-chlorophenyl)methyl]-2-[(2R,6S,11S)-11-methyl-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide
SMILESC[C@H]1CC=CC[C@@H](CC(=O)NCc2ccc(Cl)cc2)C(=O)NC[C@@H](c2ccccc2)OC1=O
InChIInChI=1S/C26H29ClN2O4/c1-18-7-5-6-10-21(15-24(30)28-16-19-11-13-22(27)14-12-19)25(31)29-17-23(33-26(18)32)20-8-3-2-4-9-20/h2-6,8-9,11-14,18,21,23H,7,10,15-17H2,1H3,(H,28,30)(H,29,31)/t18-,21-,23-/m0/s1
InChIKeyMQSRAFUJPUTHLB-HARLFGEKSA-N
XLogP4.35
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.98
LogP ≤ 54.35
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

N-[(4-chlorophenyl)methyl]-2-[(6S)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide
CID 123672942
N-benzyl-2-[(2R,6R,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide
CID 118882088
2-[(2R,6S,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 118882139
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
N-[(4-chlorophenyl)methyl]-2-[(1R,6R,10S,12R)-4,9-dioxo-6-phenyl-5,13-dioxa-8-azabicyclo[10.1.0]tridecan-10-yl]acetamide
CID 86714792
2-[(2R,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(4-nitrophenyl)methyl]acetamide
CID 143884042
N-[(4-chlorophenyl)methyl]-2-[(6R)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]acetamide
CID 123481114
2-[(2S,6R,11R)-11-benzyl-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide
CID 6608442
2-[(2R,6R,11S)-11-benzyl-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide
CID 6608520
N-[(4-chlorophenyl)methyl]-2-[(2R,3S,6S,8E)-3,4-dimethyl-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide
CID 70680396
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

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-[(2R,6S,11S)-11-methyl-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[(2R,6S,11S)-11-methyl-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide (CID 123764328) is N-[(4-chlorophenyl)methyl]-2-[(2R,6S,11S)-11-methyl-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-[(2R,6S,11S)-11-methyl-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[(2R,6S,11S)-11-methyl-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide is C[C@H]1CC=CC[C@@H](CC(=O)NCc2ccc(Cl)cc2)C(=O)NC[C@@H](c2ccccc2)OC1=O.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[(2R,6S,11S)-11-methyl-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide?
The InChIKey is MQSRAFUJPUTHLB-HARLFGEKSA-N. The full InChI is InChI=1S/C26H29ClN2O4/c1-18-7-5-6-10-21(15-24(30)28-16-19-11-13-22(27)14-12-19)25(31)29-17-23(33-26(18)32)20-8-3-2-4-9-20/h2-6,8-9,11-14,18,21,23H,7,10,15-17H2,1H3,(H,28,30)(H,29,31)/t18-,21-,23-/m0/s1.
What are the key properties of N-[(4-chlorophenyl)methyl]-2-[(2R,6S,11S)-11-methyl-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide?
N-[(4-chlorophenyl)methyl]-2-[(2R,6S,11S)-11-methyl-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide has a molecular weight of 468.98 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-[(2R,6S,11S)-11-methyl-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide is sourced from PubChem (CID 123764328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).