tert-butyl N-[2-[[2-[[(1R)-1-(3,4-dimethoxyphenyl)ethyl]carbamoyl]phenyl]methylamino]-2-oxoethyl]carbamate

C25H33N3O6 — CID 170337687

IUPACtert-butyl N-[2-[[2-[[(1R)-1-(3,4-dimethoxyphenyl)ethyl]carbamoyl]phenyl]methylamino]-2-oxoethyl]carbamate
SMILESCOc1ccc([C@@H](C)NC(=O)c2ccccc2CNC(=O)CNC(=O)OC(C)(C)C)cc1OC
InChIInChI=1S/C25H33N3O6/c1-16(17-11-12-20(32-5)21(13-17)33-6)28-23(30)19-10-8-7-9-18(19)14-26-22(29)15-27-24(31)34-25(2,3)4/h7-13,16H,14-15H2,1-6H3,(H,26,29)(H,27,31)(H,28,30)/t16-/m1/s1
InChIKeyGRDDKIJPBQGNSX-MRXNPFEDSA-N
MW471.55 g/mol
LogP3.34
Rot. Bonds9

About tert-butyl N-[2-[[2-[[(1R)-1-(3,4-dimethoxyphenyl)ethyl]carbamoyl]phenyl]methylamino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[2-[[(1R)-1-(3,4-dimethoxyphenyl)ethyl]carbamoyl]phenyl]methylamino]-2-oxoethyl]carbamate (PubChem CID 170337687) has the molecular formula C25H33N3O6 and a molecular weight of 471.55 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-[[(1R)-1-(3,4-dimethoxyphenyl)ethyl]carbamoyl]phenyl]methylamino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-[[(1R)-1-(3,4-dimethoxyphenyl)ethyl]carbamoyl]phenyl]methylamino]-2-oxoethyl]carbamate
PubChem CID170337687
Molecular FormulaC25H33N3O6
Molecular Weight471.55 g/mol
Exact Mass471.24
IUPAC Nametert-butyl N-[2-[[2-[[(1R)-1-(3,4-dimethoxyphenyl)ethyl]carbamoyl]phenyl]methylamino]-2-oxoethyl]carbamate
SMILESCOc1ccc([C@@H](C)NC(=O)c2ccccc2CNC(=O)CNC(=O)OC(C)(C)C)cc1OC
InChIInChI=1S/C25H33N3O6/c1-16(17-11-12-20(32-5)21(13-17)33-6)28-23(30)19-10-8-7-9-18(19)14-26-22(29)15-27-24(31)34-25(2,3)4/h7-13,16H,14-15H2,1-6H3,(H,26,29)(H,27,31)(H,28,30)/t16-/m1/s1
InChIKeyGRDDKIJPBQGNSX-MRXNPFEDSA-N
XLogP3.34
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.55
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[2-[[2-[[(1R)-1-(3,4-dimethoxyphenyl)ethyl]carbamoyl]phenyl]methylamino]-2-oxoethyl]carbamate with MolForge

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Related Compounds

2-[[(2-aminoacetyl)amino]methyl]-N-[1-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 170337629
(E)-4-[[2-[[2-[1-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]methylamino]-2-oxoethyl]amino]-4-oxobut-2-enoic acid
CID 170337744
tert-butyl N-[2-[2-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl]phenyl]ethyl]carbamate
CID 167869396
tert-butyl N-[2-[2-[[2-(2-methoxyphenyl)acetyl]amino]ethylamino]-2-oxoethyl]carbamate
CID 108916244
tert-butyl N-[[2-[1-(2-hydroxy-5-methoxyphenyl)ethylcarbamoyl]phenyl]methyl]carbamate
CID 167888687
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-[3-(prop-2-enoylamino)propyl]benzamide
CID 170337679
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-methylbenzamide
CID 2894493
tert-butyl N-[2-[[2-[(5-chloro-2-methoxybenzoyl)amino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108917982
tert-butyl N-[2-[3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]propylamino]-2-oxoethyl]carbamate
CID 108918803
2-(3-aminopropyl)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]benzamide;N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-(3-hydroxypropyl)benzamide
CID 170337755
tert-butyl N-[2-[2-[[(1R)-1-(4-ethoxyphenyl)ethyl]carbamoyl]phenyl]ethyl]carbamate
CID 167890398
tert-butyl N-[2-[2-[[(1R)-1-(4-cyanophenyl)ethyl]carbamoyl]phenyl]ethyl]carbamate
CID 167894250

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-[[(1R)-1-(3,4-dimethoxyphenyl)ethyl]carbamoyl]phenyl]methylamino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-[[(1R)-1-(3,4-dimethoxyphenyl)ethyl]carbamoyl]phenyl]methylamino]-2-oxoethyl]carbamate (CID 170337687) is tert-butyl N-[2-[[2-[[(1R)-1-(3,4-dimethoxyphenyl)ethyl]carbamoyl]phenyl]methylamino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-[[(1R)-1-(3,4-dimethoxyphenyl)ethyl]carbamoyl]phenyl]methylamino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-[[(1R)-1-(3,4-dimethoxyphenyl)ethyl]carbamoyl]phenyl]methylamino]-2-oxoethyl]carbamate is COc1ccc([C@@H](C)NC(=O)c2ccccc2CNC(=O)CNC(=O)OC(C)(C)C)cc1OC.
What is the InChIKey of tert-butyl N-[2-[[2-[[(1R)-1-(3,4-dimethoxyphenyl)ethyl]carbamoyl]phenyl]methylamino]-2-oxoethyl]carbamate?
The InChIKey is GRDDKIJPBQGNSX-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H33N3O6/c1-16(17-11-12-20(32-5)21(13-17)33-6)28-23(30)19-10-8-7-9-18(19)14-26-22(29)15-27-24(31)34-25(2,3)4/h7-13,16H,14-15H2,1-6H3,(H,26,29)(H,27,31)(H,28,30)/t16-/m1/s1.
What are the key properties of tert-butyl N-[2-[[2-[[(1R)-1-(3,4-dimethoxyphenyl)ethyl]carbamoyl]phenyl]methylamino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[2-[[(1R)-1-(3,4-dimethoxyphenyl)ethyl]carbamoyl]phenyl]methylamino]-2-oxoethyl]carbamate has a molecular weight of 471.55 g/mol, XLogP of 3.34, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-[[(1R)-1-(3,4-dimethoxyphenyl)ethyl]carbamoyl]phenyl]methylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 170337687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).