dibenzyl (2S)-2-[N-acetyl-2-(2,6-dichloroanilino)anilino]pentanedioate

C33H30Cl2N2O5 — CID 150050090

IUPACdibenzyl (2S)-2-[N-acetyl-2-(2,6-dichloroanilino)anilino]pentanedioate
SMILESCC(=O)N(c1ccccc1Nc1c(Cl)cccc1Cl)[C@@H](CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C33H30Cl2N2O5/c1-23(38)37(29-18-9-8-17-28(29)36-32-26(34)15-10-16-27(32)35)30(33(40)42-22-25-13-6-3-7-14-25)19-20-31(39)41-21-24-11-4-2-5-12-24/h2-18,30,36H,19-22H2,1H3/t30-/m0/s1
InChIKeyDLDAKGLGGNPPJJ-PMERELPUSA-N
MW605.52 g/mol
LogP7.73
Rot. Bonds12

About dibenzyl (2S)-2-[N-acetyl-2-(2,6-dichloroanilino)anilino]pentanedioate

dibenzyl (2S)-2-[N-acetyl-2-(2,6-dichloroanilino)anilino]pentanedioate (PubChem CID 150050090) has the molecular formula C33H30Cl2N2O5 and a molecular weight of 605.52 g/mol. Its IUPAC name is dibenzyl (2S)-2-[N-acetyl-2-(2,6-dichloroanilino)anilino]pentanedioate.

Molecular Properties

Compound Namedibenzyl (2S)-2-[N-acetyl-2-(2,6-dichloroanilino)anilino]pentanedioate
PubChem CID150050090
Molecular FormulaC33H30Cl2N2O5
Molecular Weight605.52 g/mol
Exact Mass604.15
IUPAC Namedibenzyl (2S)-2-[N-acetyl-2-(2,6-dichloroanilino)anilino]pentanedioate
SMILESCC(=O)N(c1ccccc1Nc1c(Cl)cccc1Cl)[C@@H](CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C33H30Cl2N2O5/c1-23(38)37(29-18-9-8-17-28(29)36-32-26(34)15-10-16-27(32)35)30(33(40)42-22-25-13-6-3-7-14-25)19-20-31(39)41-21-24-11-4-2-5-12-24/h2-18,30,36H,19-22H2,1H3/t30-/m0/s1
InChIKeyDLDAKGLGGNPPJJ-PMERELPUSA-N
XLogP7.73
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.52
LogP ≤ 57.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze dibenzyl (2S)-2-[N-acetyl-2-(2,6-dichloroanilino)anilino]pentanedioate with MolForge

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Related Compounds

benzyl 2-[4-(2,6-dichloroanilino)thiophen-3-yl]acetate
CID 57287670
benzyl (4R,5R)-4,5-dichlorohexanoate
CID 166446710
benzyl (4S)-4-fluoropentanoate
CID 162416936
benzyl 4-acetyloxy-4-aminobutanoate
CID 138751106
benzyl 5-hydroxy-4-methylpentanoate
CID 70002041
1-O-benzyl 5-O-methyl (2S)-2-aminopentanedioate
CID 56777388
dibenzyl 2-[phenylmethoxy(phosphoroso)methyl]pentanedioate
CID 87643982
6-O-benzyl 1-O-methyl 3-hydroxyhexanedioate
CID 24978294
5-O-benzyl 1-O-tert-butyl (2S)-2-aminopentanedioate
CID 7022309
[3-(1,3-dihydroxy-1,3-dihydroisoindol-2-yl)phenyl]methyl 2-[2-(2,6-dichloroanilino)phenyl]acetate
CID 66730174
benzyl 12-oxotridecanoate
CID 21035822
dibenzyl 2-acetamidohexanedioate
CID 11811063

Frequently Asked Questions

What is the IUPAC name of dibenzyl (2S)-2-[N-acetyl-2-(2,6-dichloroanilino)anilino]pentanedioate?
The IUPAC name of dibenzyl (2S)-2-[N-acetyl-2-(2,6-dichloroanilino)anilino]pentanedioate (CID 150050090) is dibenzyl (2S)-2-[N-acetyl-2-(2,6-dichloroanilino)anilino]pentanedioate.
What is the SMILES notation for dibenzyl (2S)-2-[N-acetyl-2-(2,6-dichloroanilino)anilino]pentanedioate?
The canonical SMILES for dibenzyl (2S)-2-[N-acetyl-2-(2,6-dichloroanilino)anilino]pentanedioate is CC(=O)N(c1ccccc1Nc1c(Cl)cccc1Cl)[C@@H](CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl (2S)-2-[N-acetyl-2-(2,6-dichloroanilino)anilino]pentanedioate?
The InChIKey is DLDAKGLGGNPPJJ-PMERELPUSA-N. The full InChI is InChI=1S/C33H30Cl2N2O5/c1-23(38)37(29-18-9-8-17-28(29)36-32-26(34)15-10-16-27(32)35)30(33(40)42-22-25-13-6-3-7-14-25)19-20-31(39)41-21-24-11-4-2-5-12-24/h2-18,30,36H,19-22H2,1H3/t30-/m0/s1.
What are the key properties of dibenzyl (2S)-2-[N-acetyl-2-(2,6-dichloroanilino)anilino]pentanedioate?
dibenzyl (2S)-2-[N-acetyl-2-(2,6-dichloroanilino)anilino]pentanedioate has a molecular weight of 605.52 g/mol, XLogP of 7.73, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl (2S)-2-[N-acetyl-2-(2,6-dichloroanilino)anilino]pentanedioate is sourced from PubChem (CID 150050090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).