tert-butyl N-[(2S)-6-cyano-1,6-bis(3,4-dimethoxyphenyl)-7-methyloctan-2-yl]carbamate

C31H44N2O6 — CID 70442204

IUPACtert-butyl N-[(2S)-6-cyano-1,6-bis(3,4-dimethoxyphenyl)-7-methyloctan-2-yl]carbamate
SMILESCOc1ccc(C[C@H](CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)NC(=O)OC(C)(C)C)cc1OC
InChIInChI=1S/C31H44N2O6/c1-21(2)31(20-32,23-13-15-26(36-7)28(19-23)38-9)16-10-11-24(33-29(34)39-30(3,4)5)17-22-12-14-25(35-6)27(18-22)37-8/h12-15,18-19,21,24H,10-11,16-17H2,1-9H3,(H,33,34)/t24-,31?/m0/s1
InChIKeyUGYRMVSYIUOZIR-ACXKHFGCSA-N
MW540.70 g/mol
LogP6.44
Rot. Bonds13

About tert-butyl N-[(2S)-6-cyano-1,6-bis(3,4-dimethoxyphenyl)-7-methyloctan-2-yl]carbamate

tert-butyl N-[(2S)-6-cyano-1,6-bis(3,4-dimethoxyphenyl)-7-methyloctan-2-yl]carbamate (PubChem CID 70442204) has the molecular formula C31H44N2O6 and a molecular weight of 540.70 g/mol. Its IUPAC name is tert-butyl N-[(2S)-6-cyano-1,6-bis(3,4-dimethoxyphenyl)-7-methyloctan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-6-cyano-1,6-bis(3,4-dimethoxyphenyl)-7-methyloctan-2-yl]carbamate
PubChem CID70442204
Molecular FormulaC31H44N2O6
Molecular Weight540.70 g/mol
Exact Mass540.32
IUPAC Nametert-butyl N-[(2S)-6-cyano-1,6-bis(3,4-dimethoxyphenyl)-7-methyloctan-2-yl]carbamate
SMILESCOc1ccc(C[C@H](CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)NC(=O)OC(C)(C)C)cc1OC
InChIInChI=1S/C31H44N2O6/c1-21(2)31(20-32,23-13-15-26(36-7)28(19-23)38-9)16-10-11-24(33-29(34)39-30(3,4)5)17-22-12-14-25(35-6)27(18-22)37-8/h12-15,18-19,21,24H,10-11,16-17H2,1-9H3,(H,33,34)/t24-,31?/m0/s1
InChIKeyUGYRMVSYIUOZIR-ACXKHFGCSA-N
XLogP6.44
TPSA99.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.70
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(2S)-6-cyano-1,6-bis(3,4-dimethoxyphenyl)-7-methyloctan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2S)-6-cyano-1,6-bis(3,4-dimethoxyphenyl)nonan-2-yl]carbamate
CID 152761289
6-cyano-6-(3,4-dimethoxyphenyl)-2-[(3,4-dimethoxyphenyl)methyl-methylamino]-7-methyloctanoyl chloride;hydrochloride
CID 173408302
2-(3,4-dimethoxyphenyl)-5-hydroxy-2-propan-2-ylpentanenitrile;ethane
CID 145475505
(2S)-5-amino-2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile
CID 91810608
N-[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 6429774
ethyl N-[2-cyano-2-(3,4-dimethoxyphenyl)-3-methylbutyl]carbamate
CID 163987712
[4-[3-cyano-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methylhexan-3-yl]-2-methoxyphenyl] methyl carbonate
CID 162377038
[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-[2-(3,4-dimethoxyphenyl)ethyl]-dimethylazanium
CID 10097659
2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-(hydroxymethyl)amino]-2-propan-2-ylpentanenitrile
CID 101196611
(2R)-2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;sulfuric acid
CID 25032907
(2S)-3-(3,4-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 10829890
2-(3,4-dimethoxyphenyl)-5-(2-oxoethylamino)-2-propan-2-ylpentanenitrile
CID 71437755

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-6-cyano-1,6-bis(3,4-dimethoxyphenyl)-7-methyloctan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-6-cyano-1,6-bis(3,4-dimethoxyphenyl)-7-methyloctan-2-yl]carbamate (CID 70442204) is tert-butyl N-[(2S)-6-cyano-1,6-bis(3,4-dimethoxyphenyl)-7-methyloctan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-6-cyano-1,6-bis(3,4-dimethoxyphenyl)-7-methyloctan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-6-cyano-1,6-bis(3,4-dimethoxyphenyl)-7-methyloctan-2-yl]carbamate is COc1ccc(C[C@H](CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)NC(=O)OC(C)(C)C)cc1OC.
What is the InChIKey of tert-butyl N-[(2S)-6-cyano-1,6-bis(3,4-dimethoxyphenyl)-7-methyloctan-2-yl]carbamate?
The InChIKey is UGYRMVSYIUOZIR-ACXKHFGCSA-N. The full InChI is InChI=1S/C31H44N2O6/c1-21(2)31(20-32,23-13-15-26(36-7)28(19-23)38-9)16-10-11-24(33-29(34)39-30(3,4)5)17-22-12-14-25(35-6)27(18-22)37-8/h12-15,18-19,21,24H,10-11,16-17H2,1-9H3,(H,33,34)/t24-,31?/m0/s1.
What are the key properties of tert-butyl N-[(2S)-6-cyano-1,6-bis(3,4-dimethoxyphenyl)-7-methyloctan-2-yl]carbamate?
tert-butyl N-[(2S)-6-cyano-1,6-bis(3,4-dimethoxyphenyl)-7-methyloctan-2-yl]carbamate has a molecular weight of 540.70 g/mol, XLogP of 6.44, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-6-cyano-1,6-bis(3,4-dimethoxyphenyl)-7-methyloctan-2-yl]carbamate is sourced from PubChem (CID 70442204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).