methyl 2-[(3R)-2-[(2S,3R)-2-[(3-chlorophenyl)carbamoylamino]-3-phenylmethoxybutanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetate

C30H32ClN3O5 — CID 54534014

IUPACmethyl 2-[(3R)-2-[(2S,3R)-2-[(3-chlorophenyl)carbamoylamino]-3-phenylmethoxybutanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetate
SMILESCOC(=O)C[C@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)Nc1cccc(Cl)c1)[C@@H](C)OCc1ccccc1
InChIInChI=1S/C30H32ClN3O5/c1-20(39-19-21-9-4-3-5-10-21)28(33-30(37)32-25-14-8-13-24(31)16-25)29(36)34-18-23-12-7-6-11-22(23)15-26(34)17-27(35)38-2/h3-14,16,20,26,28H,15,17-19H2,1-2H3,(H2,32,33,37)/t20-,26-,28+/m1/s1
InChIKeyYYMYCFPOAVEOQA-LVPRMVSMSA-N
MW550.06 g/mol
LogP4.95
Rot. Bonds9

About methyl 2-[(3R)-2-[(2S,3R)-2-[(3-chlorophenyl)carbamoylamino]-3-phenylmethoxybutanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetate

methyl 2-[(3R)-2-[(2S,3R)-2-[(3-chlorophenyl)carbamoylamino]-3-phenylmethoxybutanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetate (PubChem CID 54534014) has the molecular formula C30H32ClN3O5 and a molecular weight of 550.06 g/mol. Its IUPAC name is methyl 2-[(3R)-2-[(2S,3R)-2-[(3-chlorophenyl)carbamoylamino]-3-phenylmethoxybutanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3R)-2-[(2S,3R)-2-[(3-chlorophenyl)carbamoylamino]-3-phenylmethoxybutanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetate
PubChem CID54534014
Molecular FormulaC30H32ClN3O5
Molecular Weight550.06 g/mol
Exact Mass549.20
IUPAC Namemethyl 2-[(3R)-2-[(2S,3R)-2-[(3-chlorophenyl)carbamoylamino]-3-phenylmethoxybutanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetate
SMILESCOC(=O)C[C@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)Nc1cccc(Cl)c1)[C@@H](C)OCc1ccccc1
InChIInChI=1S/C30H32ClN3O5/c1-20(39-19-21-9-4-3-5-10-21)28(33-30(37)32-25-14-8-13-24(31)16-25)29(36)34-18-23-12-7-6-11-22(23)15-26(34)17-27(35)38-2/h3-14,16,20,26,28H,15,17-19H2,1-2H3,(H2,32,33,37)/t20-,26-,28+/m1/s1
InChIKeyYYMYCFPOAVEOQA-LVPRMVSMSA-N
XLogP4.95
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.06
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(3R)-2-[(2S,3R)-2-[(3-chlorophenyl)carbamoylamino]-3-phenylmethoxybutanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetate with MolForge

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Related Compounds

methyl 2-[(3R)-2-[(2S)-2-[(3-bromophenyl)carbamoylamino]-3-methylbutanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetate
CID 54194775
methyl (2R,4S)-1-[(2S,3R)-2-[(3-chlorophenyl)carbamoylamino]-3-phenylmethoxybutanoyl]-4-phenylpyrrolidine-2-carboxylate
CID 54516306
(2R,5S)-1-[2-[(3-chlorophenyl)carbamoylamino]-3-phenylmethoxybutanoyl]-5-phenylpyrrolidine-2-carboxylic acid
CID 67873826
2-[(3R)-2-[(2S)-2-[(3-bromophenyl)carbamoylamino]-3-methylbutanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid
CID 67874494
1-(3-chlorophenyl)-3-[1-(4-ethylpiperazin-1-yl)-3-methyl-1-oxopentan-2-yl]urea
CID 42707392
1-(3-chlorophenyl)-3-(1-methoxypropan-2-yl)urea
CID 24528797
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7616763
2-[(3-chlorophenyl)carbamoylamino]-N-cyclopropyl-3-phenylpropanamide
CID 47093307
1-[(2R)-butan-2-yl]-3-(3-chlorophenyl)urea
CID 1376673
diethyl 2-[(3-chlorophenyl)carbamoylamino]propanedioate
CID 110495007
benzyl (3R)-3-(phenylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 40548466
1-(3-chlorophenyl)-3-[diethoxyphosphoryl(phenyl)methyl]urea
CID 4037249

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3R)-2-[(2S,3R)-2-[(3-chlorophenyl)carbamoylamino]-3-phenylmethoxybutanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetate?
The IUPAC name of methyl 2-[(3R)-2-[(2S,3R)-2-[(3-chlorophenyl)carbamoylamino]-3-phenylmethoxybutanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetate (CID 54534014) is methyl 2-[(3R)-2-[(2S,3R)-2-[(3-chlorophenyl)carbamoylamino]-3-phenylmethoxybutanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3R)-2-[(2S,3R)-2-[(3-chlorophenyl)carbamoylamino]-3-phenylmethoxybutanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetate?
The canonical SMILES for methyl 2-[(3R)-2-[(2S,3R)-2-[(3-chlorophenyl)carbamoylamino]-3-phenylmethoxybutanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetate is COC(=O)C[C@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)Nc1cccc(Cl)c1)[C@@H](C)OCc1ccccc1.
What is the InChIKey of methyl 2-[(3R)-2-[(2S,3R)-2-[(3-chlorophenyl)carbamoylamino]-3-phenylmethoxybutanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetate?
The InChIKey is YYMYCFPOAVEOQA-LVPRMVSMSA-N. The full InChI is InChI=1S/C30H32ClN3O5/c1-20(39-19-21-9-4-3-5-10-21)28(33-30(37)32-25-14-8-13-24(31)16-25)29(36)34-18-23-12-7-6-11-22(23)15-26(34)17-27(35)38-2/h3-14,16,20,26,28H,15,17-19H2,1-2H3,(H2,32,33,37)/t20-,26-,28+/m1/s1.
What are the key properties of methyl 2-[(3R)-2-[(2S,3R)-2-[(3-chlorophenyl)carbamoylamino]-3-phenylmethoxybutanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetate?
methyl 2-[(3R)-2-[(2S,3R)-2-[(3-chlorophenyl)carbamoylamino]-3-phenylmethoxybutanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetate has a molecular weight of 550.06 g/mol, XLogP of 4.95, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3R)-2-[(2S,3R)-2-[(3-chlorophenyl)carbamoylamino]-3-phenylmethoxybutanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetate is sourced from PubChem (CID 54534014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).