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

C26H30N2O4 — CID 118882139

IUPAC2-[(2R,6S,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CNC(=O)C[C@@H]2C/C=C/CCC(=O)O[C@H](c3ccccc3)CNC2=O)cc1
InChIInChI=1S/C26H30N2O4/c1-19-12-14-20(15-13-19)17-27-24(29)16-22-10-6-3-7-11-25(30)32-23(18-28-26(22)31)21-8-4-2-5-9-21/h2-6,8-9,12-15,22-23H,7,10-11,16-18H2,1H3,(H,27,29)(H,28,31)/b6-3+/t22-,23-/m0/s1
InChIKeyPSRXVYLTEKFVPQ-REZDZGLESA-N
MW434.54 g/mol
LogP3.76
Rot. Bonds5

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

2-[(2R,6S,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(4-methylphenyl)methyl]acetamide (PubChem CID 118882139) has the molecular formula C26H30N2O4 and a molecular weight of 434.54 g/mol. Its IUPAC name is 2-[(2R,6S,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(4-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(2R,6S,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(4-methylphenyl)methyl]acetamide
PubChem CID118882139
Molecular FormulaC26H30N2O4
Molecular Weight434.54 g/mol
Exact Mass434.22
IUPAC Name2-[(2R,6S,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CNC(=O)C[C@@H]2C/C=C/CCC(=O)O[C@H](c3ccccc3)CNC2=O)cc1
InChIInChI=1S/C26H30N2O4/c1-19-12-14-20(15-13-19)17-27-24(29)16-22-10-6-3-7-11-25(30)32-23(18-28-26(22)31)21-8-4-2-5-9-21/h2-6,8-9,12-15,22-23H,7,10-11,16-18H2,1H3,(H,27,29)(H,28,31)/b6-3+/t22-,23-/m0/s1
InChIKeyPSRXVYLTEKFVPQ-REZDZGLESA-N
XLogP3.76
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 53.76
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-[(2R,6S,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(4-methylphenyl)methyl]acetamide?
The IUPAC name of 2-[(2R,6S,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(4-methylphenyl)methyl]acetamide (CID 118882139) is 2-[(2R,6S,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(4-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[(2R,6S,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(4-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-[(2R,6S,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(4-methylphenyl)methyl]acetamide is Cc1ccc(CNC(=O)C[C@@H]2C/C=C/CCC(=O)O[C@H](c3ccccc3)CNC2=O)cc1.
What is the InChIKey of 2-[(2R,6S,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(4-methylphenyl)methyl]acetamide?
The InChIKey is PSRXVYLTEKFVPQ-REZDZGLESA-N. The full InChI is InChI=1S/C26H30N2O4/c1-19-12-14-20(15-13-19)17-27-24(29)16-22-10-6-3-7-11-25(30)32-23(18-28-26(22)31)21-8-4-2-5-9-21/h2-6,8-9,12-15,22-23H,7,10-11,16-18H2,1H3,(H,27,29)(H,28,31)/b6-3+/t22-,23-/m0/s1.
What are the key properties of 2-[(2R,6S,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(4-methylphenyl)methyl]acetamide?
2-[(2R,6S,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(4-methylphenyl)methyl]acetamide has a molecular weight of 434.54 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,6S,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(4-methylphenyl)methyl]acetamide is sourced from PubChem (CID 118882139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).