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VEM : Summary

Code

VEM

One-letter code

X

Molecule name

N-(4-tert-butylphenyl)-N-[(1R)-2-[(2-methoxyethyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(4-tert-butylphenyl)-N-[(1R)-2-[(2-methoxyethyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide
OpenEye OEToolkits 2.0.7 ~{N}-(4-~{tert}-butylphenyl)-~{N}-[(1~{R})-2-(2-methoxyethylamino)-2-oxidanylidene-1-pyridin-3-yl-ethyl]propanamide

Formula

C23 H31 N3 O3

Formal charge

0

Molecular weight

397.511 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N(CCOC)C(=O)C(c1cccnc1)N(c2ccc(cc2)C(C)(C)C)C(=O)CC
SMILES CACTVS 3.385 CCC(=O)N([CH](C(=O)NCCOC)c1cccnc1)c2ccc(cc2)C(C)(C)C
SMILES OpenEye OEToolkits 2.0.7 CCC(=O)N(c1ccc(cc1)C(C)(C)C)C(c2cccnc2)C(=O)NCCOC
Canonical SMILES CACTVS 3.385 CCC(=O)N([C@@H](C(=O)NCCOC)c1cccnc1)c2ccc(cc2)C(C)(C)C
Canonical SMILES OpenEye OEToolkits 2.0.7 CCC(=O)N(c1ccc(cc1)C(C)(C)C)[C@H](c2cccnc2)C(=O)NCCOC

IUPAC InChI

InChI=1S/C23H31N3O3/c1-6-20(27)26(19-11-9-18(10-12-19)23(2,3)4)21(17-8-7-13-24-16-17)22(28)25-14-15-29-5/h7-13,16,21H,6,14-15H2,1-5H3,(H,25,28)/t21-/m1/s1

IUPAC InChI key

VGALAKWGAVFSCK-OAQYLSRUSA-N
VEM

wwPDB Information

Atom count

60 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-08-05

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned