benzyl (2R)-2-(3-iodophenyl)-2,6,6-trimethyl-7-[methyl(phenylmethoxycarbonyl)amino]heptanoate

C32H38INO4 — CID 176798952

IUPACbenzyl (2R)-2-(3-iodophenyl)-2,6,6-trimethyl-7-[methyl(phenylmethoxycarbonyl)amino]heptanoate
SMILESCN(CC(C)(C)CCC[C@@](C)(C(=O)OCc1ccccc1)c1cccc(I)c1)C(=O)OCc1ccccc1
InChIInChI=1S/C32H38INO4/c1-31(2,24-34(4)30(36)38-23-26-15-9-6-10-16-26)19-12-20-32(3,27-17-11-18-28(33)21-27)29(35)37-22-25-13-7-5-8-14-25/h5-11,13-18,21H,12,19-20,22-24H2,1-4H3/t32-/m1/s1
InChIKeyAMUBYZXNPSNDIJ-JGCGQSQUSA-N
MW627.56 g/mol
LogP7.76
Rot. Bonds12

About benzyl (2R)-2-(3-iodophenyl)-2,6,6-trimethyl-7-[methyl(phenylmethoxycarbonyl)amino]heptanoate

benzyl (2R)-2-(3-iodophenyl)-2,6,6-trimethyl-7-[methyl(phenylmethoxycarbonyl)amino]heptanoate (PubChem CID 176798952) has the molecular formula C32H38INO4 and a molecular weight of 627.56 g/mol. Its IUPAC name is benzyl (2R)-2-(3-iodophenyl)-2,6,6-trimethyl-7-[methyl(phenylmethoxycarbonyl)amino]heptanoate.

Molecular Properties

Compound Namebenzyl (2R)-2-(3-iodophenyl)-2,6,6-trimethyl-7-[methyl(phenylmethoxycarbonyl)amino]heptanoate
PubChem CID176798952
Molecular FormulaC32H38INO4
Molecular Weight627.56 g/mol
Exact Mass627.18
IUPAC Namebenzyl (2R)-2-(3-iodophenyl)-2,6,6-trimethyl-7-[methyl(phenylmethoxycarbonyl)amino]heptanoate
SMILESCN(CC(C)(C)CCC[C@@](C)(C(=O)OCc1ccccc1)c1cccc(I)c1)C(=O)OCc1ccccc1
InChIInChI=1S/C32H38INO4/c1-31(2,24-34(4)30(36)38-23-26-15-9-6-10-16-26)19-12-20-32(3,27-17-11-18-28(33)21-27)29(35)37-22-25-13-7-5-8-14-25/h5-11,13-18,21H,12,19-20,22-24H2,1-4H3/t32-/m1/s1
InChIKeyAMUBYZXNPSNDIJ-JGCGQSQUSA-N
XLogP7.76
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.56
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[3-[4-bromo-2-(3-iodophenyl)-2-methyl-3-oxobutoxy]-2,2-dimethylpropyl]-N-methylcarbamate
CID 171078353
benzyl N-[2-[3-(3-iodophenyl)-3-methyl-4-oxopentoxy]-2-methylpropyl]-N-methylcarbamate
CID 171078084
benzyl N-[2-[5-chloro-3-(3-iodophenyl)-3-methyl-4-oxopentyl]sulfonylethyl]-N-methylcarbamate
CID 171076338
benzyl N-(2,2-dimethyl-6-oxohexyl)-N-methylcarbamate
CID 171078650
benzyl N-[2-[4-hydroxy-3-(3-iodophenyl)-3-methylbutoxy]-2-methylpropyl]-N-methylcarbamate
CID 171078568
benzyl N-[2-[4-hydroxy-3-(3-iodophenyl)-3-methylpentoxy]-2-methylpropyl]-N-methylcarbamate
CID 171078512
benzyl N-[6-bromo-6-(3-bromophenyl)-2,2-dimethylhexyl]-N-methylcarbamate
CID 171078217
benzyl N-(2,2-dimethylpropyl)-N-methylcarbamate
CID 110669345
tert-butyl 2-(3-iodophenyl)-2-methyl-5-oxo-6-phenylmethoxyhexanoate
CID 176852582
benzyl 2-[3-(3-ethoxy-3-oxopropyl)phenyl]-8-hydroxy-2,7,7-trimethyloctanoate
CID 171077411
[8-bromo-6-(3-iodophenyl)-2,2,6-trimethyl-7-oxooctyl] acetate
CID 171076997
tert-butyl 7-(2-hydroxyethylsulfanyl)-2-(3-iodophenyl)-2,6,6-trimethylheptanoate
CID 171077016

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-(3-iodophenyl)-2,6,6-trimethyl-7-[methyl(phenylmethoxycarbonyl)amino]heptanoate?
The IUPAC name of benzyl (2R)-2-(3-iodophenyl)-2,6,6-trimethyl-7-[methyl(phenylmethoxycarbonyl)amino]heptanoate (CID 176798952) is benzyl (2R)-2-(3-iodophenyl)-2,6,6-trimethyl-7-[methyl(phenylmethoxycarbonyl)amino]heptanoate.
What is the SMILES notation for benzyl (2R)-2-(3-iodophenyl)-2,6,6-trimethyl-7-[methyl(phenylmethoxycarbonyl)amino]heptanoate?
The canonical SMILES for benzyl (2R)-2-(3-iodophenyl)-2,6,6-trimethyl-7-[methyl(phenylmethoxycarbonyl)amino]heptanoate is CN(CC(C)(C)CCC[C@@](C)(C(=O)OCc1ccccc1)c1cccc(I)c1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R)-2-(3-iodophenyl)-2,6,6-trimethyl-7-[methyl(phenylmethoxycarbonyl)amino]heptanoate?
The InChIKey is AMUBYZXNPSNDIJ-JGCGQSQUSA-N. The full InChI is InChI=1S/C32H38INO4/c1-31(2,24-34(4)30(36)38-23-26-15-9-6-10-16-26)19-12-20-32(3,27-17-11-18-28(33)21-27)29(35)37-22-25-13-7-5-8-14-25/h5-11,13-18,21H,12,19-20,22-24H2,1-4H3/t32-/m1/s1.
What are the key properties of benzyl (2R)-2-(3-iodophenyl)-2,6,6-trimethyl-7-[methyl(phenylmethoxycarbonyl)amino]heptanoate?
benzyl (2R)-2-(3-iodophenyl)-2,6,6-trimethyl-7-[methyl(phenylmethoxycarbonyl)amino]heptanoate has a molecular weight of 627.56 g/mol, XLogP of 7.76, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-(3-iodophenyl)-2,6,6-trimethyl-7-[methyl(phenylmethoxycarbonyl)amino]heptanoate is sourced from PubChem (CID 176798952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).