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

C25H32N4O4 — CID 18391290

IUPACN-[(2R)-1-(7-acetamido-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide
SMILESCC(=O)Nc1ccc2c(c1)CN(C(=O)[C@@H](COCc1ccccc1)NC(=O)C(C)(C)N)CC2
InChIInChI=1S/C25H32N4O4/c1-17(30)27-21-10-9-19-11-12-29(14-20(19)13-21)23(31)22(28-24(32)25(2,3)26)16-33-15-18-7-5-4-6-8-18/h4-10,13,22H,11-12,14-16,26H2,1-3H3,(H,27,30)(H,28,32)/t22-/m1/s1
InChIKeyZPVUVSFQETXFAL-JOCHJYFZSA-N
MW452.56 g/mol
LogP1.97
Rot. Bonds8

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

N-[(2R)-1-(7-acetamido-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide (PubChem CID 18391290) has the molecular formula C25H32N4O4 and a molecular weight of 452.56 g/mol. Its IUPAC name is N-[(2R)-1-(7-acetamido-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide.

Molecular Properties

Compound NameN-[(2R)-1-(7-acetamido-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide
PubChem CID18391290
Molecular FormulaC25H32N4O4
Molecular Weight452.56 g/mol
Exact Mass452.24
IUPAC NameN-[(2R)-1-(7-acetamido-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide
SMILESCC(=O)Nc1ccc2c(c1)CN(C(=O)[C@@H](COCc1ccccc1)NC(=O)C(C)(C)N)CC2
InChIInChI=1S/C25H32N4O4/c1-17(30)27-21-10-9-19-11-12-29(14-20(19)13-21)23(31)22(28-24(32)25(2,3)26)16-33-15-18-7-5-4-6-8-18/h4-10,13,22H,11-12,14-16,26H2,1-3H3,(H,27,30)(H,28,32)/t22-/m1/s1
InChIKeyZPVUVSFQETXFAL-JOCHJYFZSA-N
XLogP1.97
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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
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
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-[(2R)-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]propanamide;methanesulfonic acid
CID 6450830
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
methyl 1'-[2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]spiro[indene-3,4'-piperidine]-1-carboxylate
CID 57283535

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(7-acetamido-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide?
The IUPAC name of N-[(2R)-1-(7-acetamido-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide (CID 18391290) is N-[(2R)-1-(7-acetamido-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide.
What is the SMILES notation for N-[(2R)-1-(7-acetamido-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide?
The canonical SMILES for N-[(2R)-1-(7-acetamido-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide is CC(=O)Nc1ccc2c(c1)CN(C(=O)[C@@H](COCc1ccccc1)NC(=O)C(C)(C)N)CC2.
What is the InChIKey of N-[(2R)-1-(7-acetamido-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide?
The InChIKey is ZPVUVSFQETXFAL-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H32N4O4/c1-17(30)27-21-10-9-19-11-12-29(14-20(19)13-21)23(31)22(28-24(32)25(2,3)26)16-33-15-18-7-5-4-6-8-18/h4-10,13,22H,11-12,14-16,26H2,1-3H3,(H,27,30)(H,28,32)/t22-/m1/s1.
What are the key properties of N-[(2R)-1-(7-acetamido-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide?
N-[(2R)-1-(7-acetamido-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide has a molecular weight of 452.56 g/mol, XLogP of 1.97, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-(7-acetamido-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide is sourced from PubChem (CID 18391290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).