benzyl N-[(2S)-1-[2-(3,4-dimethoxyphenyl)ethyl-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C31H40F3N3O7 — CID 73355876

IUPACbenzyl N-[(2S)-1-[2-(3,4-dimethoxyphenyl)ethyl-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOc1ccc(CCN(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)C(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)cc1OC
InChIInChI=1S/C31H40F3N3O7/c1-19(2)26(28(39)31(32,33)34)35-25(38)17-37(15-14-21-12-13-23(42-5)24(16-21)43-6)29(40)27(20(3)4)36-30(41)44-18-22-10-8-7-9-11-22/h7-13,16,19-20,26-27H,14-15,17-18H2,1-6H3,(H,35,38)(H,36,41)/t26?,27-/m0/s1
InChIKeyJORCZFGTWLRNKD-GEVKEYJPSA-N
MW623.67 g/mol
LogP4.30
Rot. Bonds15

About benzyl N-[(2S)-1-[2-(3,4-dimethoxyphenyl)ethyl-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

benzyl N-[(2S)-1-[2-(3,4-dimethoxyphenyl)ethyl-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 73355876) has the molecular formula C31H40F3N3O7 and a molecular weight of 623.67 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[2-(3,4-dimethoxyphenyl)ethyl-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[2-(3,4-dimethoxyphenyl)ethyl-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID73355876
Molecular FormulaC31H40F3N3O7
Molecular Weight623.67 g/mol
Exact Mass623.28
IUPAC Namebenzyl N-[(2S)-1-[2-(3,4-dimethoxyphenyl)ethyl-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOc1ccc(CCN(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)C(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)cc1OC
InChIInChI=1S/C31H40F3N3O7/c1-19(2)26(28(39)31(32,33)34)35-25(38)17-37(15-14-21-12-13-23(42-5)24(16-21)43-6)29(40)27(20(3)4)36-30(41)44-18-22-10-8-7-9-11-22/h7-13,16,19-20,26-27H,14-15,17-18H2,1-6H3,(H,35,38)(H,36,41)/t26?,27-/m0/s1
InChIKeyJORCZFGTWLRNKD-GEVKEYJPSA-N
XLogP4.30
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.67
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze benzyl N-[(2S)-1-[2-(3,4-dimethoxyphenyl)ethyl-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

RA Vii
CID 3034401
phenyl N-(3,4-dimethoxyphenethyl)carbamate
CID 887553
N-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]acetamide
CID 2969145
N-{1-[2-(3,4-Dimethoxy-phenyl)-ethyl]-2,5-dioxo-4-trifluoromethyl-imidazolidin-4-yl}-3-methyl-butyramide
CID 3651967
24-Methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone
CID 329495
benzyl N-[(1S)-1-{[(1S)-1-cyano-2-(4-methoxyphenyl)ethyl]carbamoyl}-3-methylbutyl]carbamate
CID 23648416
1-Cyclohexyl-3-((3,4-dimethoxyphenethyl)amino)pyrrolidine-2,5-dione
CID 2972070
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-2-pyrrolidinylacetamide
CID 3114038
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(2,3-dimethylcyclohexyl)butanediamide
CID 3968433
N-cyclohexyl-N'-[2-(3,4-dimethoxyphenyl)ethyl]butanediamide
CID 5193847
N-benzyl-N'-[2-(3,4-dimethoxyphenyl)ethyl]ethanediamide
CID 3102469
{6-(4-Methoxy-phenyl)-2-oxo-1-[(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-methyl]-1,2-dihydro-pyridin-3-yl}-carbamic acid benzyl ester
CID 10099305

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[2-(3,4-dimethoxyphenyl)ethyl-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[2-(3,4-dimethoxyphenyl)ethyl-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 73355876) is benzyl N-[(2S)-1-[2-(3,4-dimethoxyphenyl)ethyl-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[2-(3,4-dimethoxyphenyl)ethyl-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[2-(3,4-dimethoxyphenyl)ethyl-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is COc1ccc(CCN(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)C(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)cc1OC.
What is the InChIKey of benzyl N-[(2S)-1-[2-(3,4-dimethoxyphenyl)ethyl-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is JORCZFGTWLRNKD-GEVKEYJPSA-N. The full InChI is InChI=1S/C31H40F3N3O7/c1-19(2)26(28(39)31(32,33)34)35-25(38)17-37(15-14-21-12-13-23(42-5)24(16-21)43-6)29(40)27(20(3)4)36-30(41)44-18-22-10-8-7-9-11-22/h7-13,16,19-20,26-27H,14-15,17-18H2,1-6H3,(H,35,38)(H,36,41)/t26?,27-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[2-(3,4-dimethoxyphenyl)ethyl-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
benzyl N-[(2S)-1-[2-(3,4-dimethoxyphenyl)ethyl-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 623.67 g/mol, XLogP of 4.30, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[2-(3,4-dimethoxyphenyl)ethyl-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 73355876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).