N-[(1S)-2-[2-iodo-3-[(2S)-2-phenyl-2-[(2,4,6-trimethylbenzoyl)amino]ethoxy]phenoxy]-1-phenylethyl]-2,4,6-trimethylbenzamide

C42H43IN2O4 — CID 66546185

IUPACN-[(1S)-2-[2-iodo-3-[(2S)-2-phenyl-2-[(2,4,6-trimethylbenzoyl)amino]ethoxy]phenoxy]-1-phenylethyl]-2,4,6-trimethylbenzamide
SMILESCc1cc(C)c(C(=O)N[C@H](COc2cccc(OC[C@@H](NC(=O)c3c(C)cc(C)cc3C)c3ccccc3)c2I)c2ccccc2)c(C)c1
InChIInChI=1S/C42H43IN2O4/c1-26-20-28(3)38(29(4)21-26)41(46)44-34(32-14-9-7-10-15-32)24-48-36-18-13-19-37(40(36)43)49-25-35(33-16-11-8-12-17-33)45-42(47)39-30(5)22-27(2)23-31(39)6/h7-23,34-35H,24-25H2,1-6H3,(H,44,46)(H,45,47)/t34-,35-/m1/s1
InChIKeyBWKBJZWDDXWEDR-VSJLXWSYSA-N
MW766.72 g/mol
LogP9.24
Rot. Bonds12

About N-[(1S)-2-[2-iodo-3-[(2S)-2-phenyl-2-[(2,4,6-trimethylbenzoyl)amino]ethoxy]phenoxy]-1-phenylethyl]-2,4,6-trimethylbenzamide

N-[(1S)-2-[2-iodo-3-[(2S)-2-phenyl-2-[(2,4,6-trimethylbenzoyl)amino]ethoxy]phenoxy]-1-phenylethyl]-2,4,6-trimethylbenzamide (PubChem CID 66546185) has the molecular formula C42H43IN2O4 and a molecular weight of 766.72 g/mol. Its IUPAC name is N-[(1S)-2-[2-iodo-3-[(2S)-2-phenyl-2-[(2,4,6-trimethylbenzoyl)amino]ethoxy]phenoxy]-1-phenylethyl]-2,4,6-trimethylbenzamide.

Molecular Properties

Compound NameN-[(1S)-2-[2-iodo-3-[(2S)-2-phenyl-2-[(2,4,6-trimethylbenzoyl)amino]ethoxy]phenoxy]-1-phenylethyl]-2,4,6-trimethylbenzamide
PubChem CID66546185
Molecular FormulaC42H43IN2O4
Molecular Weight766.72 g/mol
Exact Mass766.23
IUPAC NameN-[(1S)-2-[2-iodo-3-[(2S)-2-phenyl-2-[(2,4,6-trimethylbenzoyl)amino]ethoxy]phenoxy]-1-phenylethyl]-2,4,6-trimethylbenzamide
SMILESCc1cc(C)c(C(=O)N[C@H](COc2cccc(OC[C@@H](NC(=O)c3c(C)cc(C)cc3C)c3ccccc3)c2I)c2ccccc2)c(C)c1
InChIInChI=1S/C42H43IN2O4/c1-26-20-28(3)38(29(4)21-26)41(46)44-34(32-14-9-7-10-15-32)24-48-36-18-13-19-37(40(36)43)49-25-35(33-16-11-8-12-17-33)45-42(47)39-30(5)22-27(2)23-31(39)6/h7-23,34-35H,24-25H2,1-6H3,(H,44,46)(H,45,47)/t34-,35-/m1/s1
InChIKeyBWKBJZWDDXWEDR-VSJLXWSYSA-N
XLogP9.24
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.72
LogP ≤ 59.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(1S)-2-[2-iodo-3-[(2S)-2-phenyl-2-[(2,4,6-trimethylbenzoyl)amino]ethoxy]phenoxy]-1-phenylethyl]-2,4,6-trimethylbenzamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[(2S)-1-[3-[(2S)-3,3-dimethyl-2-[(2,4,6-trimethylbenzoyl)amino]butoxy]-2-iodophenoxy]-3,3-dimethylbutan-2-yl]-2,4,6-trimethylbenzamide
CID 162402085
N-(2-ethoxyphenyl)-2,4,6-trimethylbenzamide
CID 17060500
N-(2-hydroxy-2-phenylethyl)-2,4,6-trimethylbenzamide
CID 43416361
N-(2-amino-1-phenylethyl)-2-fluoro-6-methoxybenzamide
CID 65432150
N-(2-chloro-2-phenylethyl)-2,4,6-trimethylbenzamide
CID 114295626
(2S)-1-[3-[(2S)-2-aminopropoxy]-2-iodophenoxy]propan-2-amine;tert-butyl N-[(2S)-1-hydroxypropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[2-iodo-3-(2-methylpropoxy)phenoxy]propan-2-yl]carbamate;ethane;2-iodobenzene-1,3-diol;bis(N-[(2S)-1-[2-iodo-3-[(2S)-2-[(2,4,6-trimethylbenzoyl)amino]propoxy]phenoxy]propan-2-yl]-2,4,6-trimethylbenzamide);1,3,5-trimethyl-2-propan-2-ylbenzene
CID 161015916
2,6-dimethoxy-N-[(1S)-1-(4-methylphenyl)propyl]benzamide
CID 94011780
2-(2-methylpropoxy)-N-(1-phenylpropyl)benzamide
CID 43911530
2-amino-6-methoxy-N-(1-phenylpropyl)benzamide
CID 81394668
(2-methoxy-1-phenylethyl)carbamic acid
CID 69063915
2-[2-[[2-(2-fluorophenoxy)-1-phenylethyl]amino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 55737377
2-(2,3-dimethylphenoxy)-N-methyl-1-phenylethanamine;hydrochloride
CID 164625435

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[2-iodo-3-[(2S)-2-phenyl-2-[(2,4,6-trimethylbenzoyl)amino]ethoxy]phenoxy]-1-phenylethyl]-2,4,6-trimethylbenzamide?
The IUPAC name of N-[(1S)-2-[2-iodo-3-[(2S)-2-phenyl-2-[(2,4,6-trimethylbenzoyl)amino]ethoxy]phenoxy]-1-phenylethyl]-2,4,6-trimethylbenzamide (CID 66546185) is N-[(1S)-2-[2-iodo-3-[(2S)-2-phenyl-2-[(2,4,6-trimethylbenzoyl)amino]ethoxy]phenoxy]-1-phenylethyl]-2,4,6-trimethylbenzamide.
What is the SMILES notation for N-[(1S)-2-[2-iodo-3-[(2S)-2-phenyl-2-[(2,4,6-trimethylbenzoyl)amino]ethoxy]phenoxy]-1-phenylethyl]-2,4,6-trimethylbenzamide?
The canonical SMILES for N-[(1S)-2-[2-iodo-3-[(2S)-2-phenyl-2-[(2,4,6-trimethylbenzoyl)amino]ethoxy]phenoxy]-1-phenylethyl]-2,4,6-trimethylbenzamide is Cc1cc(C)c(C(=O)N[C@H](COc2cccc(OC[C@@H](NC(=O)c3c(C)cc(C)cc3C)c3ccccc3)c2I)c2ccccc2)c(C)c1.
What is the InChIKey of N-[(1S)-2-[2-iodo-3-[(2S)-2-phenyl-2-[(2,4,6-trimethylbenzoyl)amino]ethoxy]phenoxy]-1-phenylethyl]-2,4,6-trimethylbenzamide?
The InChIKey is BWKBJZWDDXWEDR-VSJLXWSYSA-N. The full InChI is InChI=1S/C42H43IN2O4/c1-26-20-28(3)38(29(4)21-26)41(46)44-34(32-14-9-7-10-15-32)24-48-36-18-13-19-37(40(36)43)49-25-35(33-16-11-8-12-17-33)45-42(47)39-30(5)22-27(2)23-31(39)6/h7-23,34-35H,24-25H2,1-6H3,(H,44,46)(H,45,47)/t34-,35-/m1/s1.
What are the key properties of N-[(1S)-2-[2-iodo-3-[(2S)-2-phenyl-2-[(2,4,6-trimethylbenzoyl)amino]ethoxy]phenoxy]-1-phenylethyl]-2,4,6-trimethylbenzamide?
N-[(1S)-2-[2-iodo-3-[(2S)-2-phenyl-2-[(2,4,6-trimethylbenzoyl)amino]ethoxy]phenoxy]-1-phenylethyl]-2,4,6-trimethylbenzamide has a molecular weight of 766.72 g/mol, XLogP of 9.24, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[2-iodo-3-[(2S)-2-phenyl-2-[(2,4,6-trimethylbenzoyl)amino]ethoxy]phenoxy]-1-phenylethyl]-2,4,6-trimethylbenzamide is sourced from PubChem (CID 66546185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).