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

C26H29ClN2O4 — CID 71451243

IUPAC2-[(3R,8E,11S)-3-benzyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]-N-[(4-chlorophenyl)methyl]acetamide
SMILESO=C(C[C@@H]1C/C=C/CCC(=O)N[C@H](Cc2ccccc2)COC1=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C26H29ClN2O4/c27-22-13-11-20(12-14-22)17-28-25(31)16-21-9-5-2-6-10-24(30)29-23(18-33-26(21)32)15-19-7-3-1-4-8-19/h1-5,7-8,11-14,21,23H,6,9-10,15-18H2,(H,28,31)(H,29,30)/b5-2+/t21-,23+/m0/s1
InChIKeyUKWNCRJUNWWVSK-SZQTVFEFSA-N
MW468.98 g/mol
LogP3.97
Rot. Bonds6

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

2-[(3R,8E,11S)-3-benzyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]-N-[(4-chlorophenyl)methyl]acetamide (PubChem CID 71451243) has the molecular formula C26H29ClN2O4 and a molecular weight of 468.98 g/mol. Its IUPAC name is 2-[(3R,8E,11S)-3-benzyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]-N-[(4-chlorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(3R,8E,11S)-3-benzyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]-N-[(4-chlorophenyl)methyl]acetamide
PubChem CID71451243
Molecular FormulaC26H29ClN2O4
Molecular Weight468.98 g/mol
Exact Mass468.18
IUPAC Name2-[(3R,8E,11S)-3-benzyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]-N-[(4-chlorophenyl)methyl]acetamide
SMILESO=C(C[C@@H]1C/C=C/CCC(=O)N[C@H](Cc2ccccc2)COC1=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C26H29ClN2O4/c27-22-13-11-20(12-14-22)17-28-25(31)16-21-9-5-2-6-10-24(30)29-23(18-33-26(21)32)15-19-7-3-1-4-8-19/h1-5,7-8,11-14,21,23H,6,9-10,15-18H2,(H,28,31)(H,29,30)/b5-2+/t21-,23+/m0/s1
InChIKeyUKWNCRJUNWWVSK-SZQTVFEFSA-N
XLogP3.97
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.98
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(3R,8E,11S)-3-benzyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]-N-[(4-chlorophenyl)methyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,8E,11S)-3-benzyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]-N-[(4-chlorophenyl)methyl]acetamide?
The IUPAC name of 2-[(3R,8E,11S)-3-benzyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]-N-[(4-chlorophenyl)methyl]acetamide (CID 71451243) is 2-[(3R,8E,11S)-3-benzyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]-N-[(4-chlorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[(3R,8E,11S)-3-benzyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]-N-[(4-chlorophenyl)methyl]acetamide?
The canonical SMILES for 2-[(3R,8E,11S)-3-benzyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]-N-[(4-chlorophenyl)methyl]acetamide is O=C(C[C@@H]1C/C=C/CCC(=O)N[C@H](Cc2ccccc2)COC1=O)NCc1ccc(Cl)cc1.
What is the InChIKey of 2-[(3R,8E,11S)-3-benzyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]-N-[(4-chlorophenyl)methyl]acetamide?
The InChIKey is UKWNCRJUNWWVSK-SZQTVFEFSA-N. The full InChI is InChI=1S/C26H29ClN2O4/c27-22-13-11-20(12-14-22)17-28-25(31)16-21-9-5-2-6-10-24(30)29-23(18-33-26(21)32)15-19-7-3-1-4-8-19/h1-5,7-8,11-14,21,23H,6,9-10,15-18H2,(H,28,31)(H,29,30)/b5-2+/t21-,23+/m0/s1.
What are the key properties of 2-[(3R,8E,11S)-3-benzyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]-N-[(4-chlorophenyl)methyl]acetamide?
2-[(3R,8E,11S)-3-benzyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]-N-[(4-chlorophenyl)methyl]acetamide has a molecular weight of 468.98 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,8E,11S)-3-benzyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]-N-[(4-chlorophenyl)methyl]acetamide is sourced from PubChem (CID 71451243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).