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

C27H31ClN2O4 — CID 70680396

IUPACN-[(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
SMILESC[C@H]1[C@@H](c2ccccc2)OC(=O)CC/C=C/C[C@@H](CC(=O)NCc2ccc(Cl)cc2)C(=O)N1C
InChIInChI=1S/C27H31ClN2O4/c1-19-26(21-9-5-3-6-10-21)34-25(32)12-8-4-7-11-22(27(33)30(19)2)17-24(31)29-18-20-13-15-23(28)16-14-20/h3-7,9-10,13-16,19,22,26H,8,11-12,17-18H2,1-2H3,(H,29,31)/b7-4+/t19-,22-,26-/m0/s1
InChIKeyVHDCLXBXMSVMBZ-MWZGVQAKSA-N
MW483.01 g/mol
LogP4.83
Rot. Bonds5

About 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

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 (PubChem CID 70680396) has the molecular formula C27H31ClN2O4 and a molecular weight of 483.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID70680396
Molecular FormulaC27H31ClN2O4
Molecular Weight483.01 g/mol
Exact Mass482.20
IUPAC NameN-[(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
SMILESC[C@H]1[C@@H](c2ccccc2)OC(=O)CC/C=C/C[C@@H](CC(=O)NCc2ccc(Cl)cc2)C(=O)N1C
InChIInChI=1S/C27H31ClN2O4/c1-19-26(21-9-5-3-6-10-21)34-25(32)12-8-4-7-11-22(27(33)30(19)2)17-24(31)29-18-20-13-15-23(28)16-14-20/h3-7,9-10,13-16,19,22,26H,8,11-12,17-18H2,1-2H3,(H,29,31)/b7-4+/t19-,22-,26-/m0/s1
InChIKeyVHDCLXBXMSVMBZ-MWZGVQAKSA-N
XLogP4.83
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.01
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1[C@@H](c2ccccc2)OC(=O)CC/C=C/C[C@@H](CC(=O)NCc2ccc(Cl)cc2)C(=O)N1C.
What is the InChIKey of 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?
The InChIKey is VHDCLXBXMSVMBZ-MWZGVQAKSA-N. The full InChI is InChI=1S/C27H31ClN2O4/c1-19-26(21-9-5-3-6-10-21)34-25(32)12-8-4-7-11-22(27(33)30(19)2)17-24(31)29-18-20-13-15-23(28)16-14-20/h3-7,9-10,13-16,19,22,26H,8,11-12,17-18H2,1-2H3,(H,29,31)/b7-4+/t19-,22-,26-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 483.01 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70680396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).