(2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-N'-tritylbutanediamide

C34H36N2O4 — CID 170220357

IUPAC(2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-N'-tritylbutanediamide
SMILESCOc1ccc(CCNC(=O)[C@H](C)CC(=O)NC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1OC
InChIInChI=1S/C34H36N2O4/c1-25(33(38)35-22-21-26-19-20-30(39-2)31(24-26)40-3)23-32(37)36-34(27-13-7-4-8-14-27,28-15-9-5-10-16-28)29-17-11-6-12-18-29/h4-20,24-25H,21-23H2,1-3H3,(H,35,38)(H,36,37)/t25-/m1/s1
InChIKeyQLMRKKHDFFZURS-RUZDIDTESA-N
MW536.67 g/mol
LogP5.50
Rot. Bonds12

About (2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-N'-tritylbutanediamide

(2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-N'-tritylbutanediamide (PubChem CID 170220357) has the molecular formula C34H36N2O4 and a molecular weight of 536.67 g/mol. Its IUPAC name is (2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-N'-tritylbutanediamide.

Molecular Properties

Compound Name(2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-N'-tritylbutanediamide
PubChem CID170220357
Molecular FormulaC34H36N2O4
Molecular Weight536.67 g/mol
Exact Mass536.27
IUPAC Name(2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-N'-tritylbutanediamide
SMILESCOc1ccc(CCNC(=O)[C@H](C)CC(=O)NC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1OC
InChIInChI=1S/C34H36N2O4/c1-25(33(38)35-22-21-26-19-20-30(39-2)31(24-26)40-3)23-32(37)36-34(27-13-7-4-8-14-27,28-15-9-5-10-16-28)29-17-11-6-12-18-29/h4-20,24-25H,21-23H2,1-3H3,(H,35,38)(H,36,37)/t25-/m1/s1
InChIKeyQLMRKKHDFFZURS-RUZDIDTESA-N
XLogP5.50
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.67
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylpropanamide
CID 22026290
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-fluorophenyl)-2-methylpropanamide
CID 110298791
(2R)-2-benzylsulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 2279420
3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]butanamide
CID 60835659
3-(4-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylpropanamide
CID 110298822
(2R)-2-[benzyl(methyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 32727323
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methoxyphenoxy)acetamide
CID 748754
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(1R)-1-phenylethyl]butanediamide
CID 7301185
2-[acetyl(benzyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 133148863
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenoxybutanamide
CID 2862617
2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoacetic acid
CID 10467430
(2R)-2-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]butanediamide
CID 162388053

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-N'-tritylbutanediamide?
The IUPAC name of (2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-N'-tritylbutanediamide (CID 170220357) is (2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-N'-tritylbutanediamide.
What is the SMILES notation for (2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-N'-tritylbutanediamide?
The canonical SMILES for (2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-N'-tritylbutanediamide is COc1ccc(CCNC(=O)[C@H](C)CC(=O)NC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1OC.
What is the InChIKey of (2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-N'-tritylbutanediamide?
The InChIKey is QLMRKKHDFFZURS-RUZDIDTESA-N. The full InChI is InChI=1S/C34H36N2O4/c1-25(33(38)35-22-21-26-19-20-30(39-2)31(24-26)40-3)23-32(37)36-34(27-13-7-4-8-14-27,28-15-9-5-10-16-28)29-17-11-6-12-18-29/h4-20,24-25H,21-23H2,1-3H3,(H,35,38)(H,36,37)/t25-/m1/s1.
What are the key properties of (2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-N'-tritylbutanediamide?
(2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-N'-tritylbutanediamide has a molecular weight of 536.67 g/mol, XLogP of 5.50, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-N'-tritylbutanediamide is sourced from PubChem (CID 170220357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).