2-amino-2-methyl-N-[(2R)-1-[7-(methylcarbamoylamino)-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxo-3-phenylmethoxypropan-2-yl]propanamide

C25H33N5O4 — CID 18391279

IUPAC2-amino-2-methyl-N-[(2R)-1-[7-(methylcarbamoylamino)-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxo-3-phenylmethoxypropan-2-yl]propanamide
SMILESCNC(=O)Nc1ccc2c(c1)CN(C(=O)[C@@H](COCc1ccccc1)NC(=O)C(C)(C)N)CC2
InChIInChI=1S/C25H33N5O4/c1-25(2,26)23(32)29-21(16-34-15-17-7-5-4-6-8-17)22(31)30-12-11-18-9-10-20(13-19(18)14-30)28-24(33)27-3/h4-10,13,21H,11-12,14-16,26H2,1-3H3,(H,29,32)(H2,27,28,33)/t21-/m1/s1
InChIKeyIOLUJPHLPDVORM-OAQYLSRUSA-N
MW467.57 g/mol
LogP1.76
Rot. Bonds8

About 2-amino-2-methyl-N-[(2R)-1-[7-(methylcarbamoylamino)-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxo-3-phenylmethoxypropan-2-yl]propanamide

2-amino-2-methyl-N-[(2R)-1-[7-(methylcarbamoylamino)-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxo-3-phenylmethoxypropan-2-yl]propanamide (PubChem CID 18391279) has the molecular formula C25H33N5O4 and a molecular weight of 467.57 g/mol. Its IUPAC name is 2-amino-2-methyl-N-[(2R)-1-[7-(methylcarbamoylamino)-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxo-3-phenylmethoxypropan-2-yl]propanamide.

Molecular Properties

Compound Name2-amino-2-methyl-N-[(2R)-1-[7-(methylcarbamoylamino)-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxo-3-phenylmethoxypropan-2-yl]propanamide
PubChem CID18391279
Molecular FormulaC25H33N5O4
Molecular Weight467.57 g/mol
Exact Mass467.25
IUPAC Name2-amino-2-methyl-N-[(2R)-1-[7-(methylcarbamoylamino)-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxo-3-phenylmethoxypropan-2-yl]propanamide
SMILESCNC(=O)Nc1ccc2c(c1)CN(C(=O)[C@@H](COCc1ccccc1)NC(=O)C(C)(C)N)CC2
InChIInChI=1S/C25H33N5O4/c1-25(2,26)23(32)29-21(16-34-15-17-7-5-4-6-8-17)22(31)30-12-11-18-9-10-20(13-19(18)14-30)28-24(33)27-3/h4-10,13,21H,11-12,14-16,26H2,1-3H3,(H,29,32)(H2,27,28,33)/t21-/m1/s1
InChIKeyIOLUJPHLPDVORM-OAQYLSRUSA-N
XLogP1.76
TPSA125.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 51.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-amino-2-methyl-N-[(2R)-1-[7-(methylcarbamoylamino)-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxo-3-phenylmethoxypropan-2-yl]propanamide with MolForge

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Related Compounds

N-[(2R)-1-(7-acetamido-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide
CID 18391290
tert-butyl N-[1-[[(2R)-1-(7-benzamido-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 139781047
2-amino-N-[1-[6-[2-(methanesulfonamido)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide;hydrochloride
CID 21222081
2-amino-2-methyl-N-[(2R)-1-oxo-3-phenylmethoxy-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropan-2-yl]propanamide;hydrochloride
CID 22867367
2-amino-N-[1-(2-benzyl-3-oxo-3a,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide
CID 22557107
2-[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetic acid
CID 22867263
2-amino-2-methyl-N-[(2R)-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]propanamide;methanesulfonic acid
CID 6450830
2-amino-N-[1-(5-fluoro-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide
CID 19030482
N-[1-(8a-benzyl-6-oxo-3,4,7,8-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide
CID 22293430
ethyl 2-[1'-[2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetate
CID 67461527
2-amino-2-methyl-N-[1-oxo-1-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-3-phenylmethoxypropan-2-yl]propanamide;hydrochloride
CID 19030521
ethyl 2-[(1R)-1'-[2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetate;hydrochloride
CID 67840113

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-methyl-N-[(2R)-1-[7-(methylcarbamoylamino)-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxo-3-phenylmethoxypropan-2-yl]propanamide?
The IUPAC name of 2-amino-2-methyl-N-[(2R)-1-[7-(methylcarbamoylamino)-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxo-3-phenylmethoxypropan-2-yl]propanamide (CID 18391279) is 2-amino-2-methyl-N-[(2R)-1-[7-(methylcarbamoylamino)-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxo-3-phenylmethoxypropan-2-yl]propanamide.
What is the SMILES notation for 2-amino-2-methyl-N-[(2R)-1-[7-(methylcarbamoylamino)-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxo-3-phenylmethoxypropan-2-yl]propanamide?
The canonical SMILES for 2-amino-2-methyl-N-[(2R)-1-[7-(methylcarbamoylamino)-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxo-3-phenylmethoxypropan-2-yl]propanamide is CNC(=O)Nc1ccc2c(c1)CN(C(=O)[C@@H](COCc1ccccc1)NC(=O)C(C)(C)N)CC2.
What is the InChIKey of 2-amino-2-methyl-N-[(2R)-1-[7-(methylcarbamoylamino)-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxo-3-phenylmethoxypropan-2-yl]propanamide?
The InChIKey is IOLUJPHLPDVORM-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H33N5O4/c1-25(2,26)23(32)29-21(16-34-15-17-7-5-4-6-8-17)22(31)30-12-11-18-9-10-20(13-19(18)14-30)28-24(33)27-3/h4-10,13,21H,11-12,14-16,26H2,1-3H3,(H,29,32)(H2,27,28,33)/t21-/m1/s1.
What are the key properties of 2-amino-2-methyl-N-[(2R)-1-[7-(methylcarbamoylamino)-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxo-3-phenylmethoxypropan-2-yl]propanamide?
2-amino-2-methyl-N-[(2R)-1-[7-(methylcarbamoylamino)-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxo-3-phenylmethoxypropan-2-yl]propanamide has a molecular weight of 467.57 g/mol, XLogP of 1.76, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-methyl-N-[(2R)-1-[7-(methylcarbamoylamino)-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxo-3-phenylmethoxypropan-2-yl]propanamide is sourced from PubChem (CID 18391279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).