2-[(3R)-2-[(2S)-2-[(3-bromophenyl)carbamoylamino]-3-methylbutanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid

C23H26BrN3O4 — CID 67874494

IUPAC2-[(3R)-2-[(2S)-2-[(3-bromophenyl)carbamoylamino]-3-methylbutanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid
SMILESCC(C)[C@H](NC(=O)Nc1cccc(Br)c1)C(=O)N1Cc2ccccc2C[C@@H]1CC(=O)O
InChIInChI=1S/C23H26BrN3O4/c1-14(2)21(26-23(31)25-18-9-5-8-17(24)11-18)22(30)27-13-16-7-4-3-6-15(16)10-19(27)12-20(28)29/h3-9,11,14,19,21H,10,12-13H2,1-2H3,(H,28,29)(H2,25,26,31)/t19-,21+/m1/s1
InChIKeyFXPGCCPDIKHUCM-CTNGQTDRSA-N
MW488.38 g/mol
LogP4.02
Rot. Bonds6

About 2-[(3R)-2-[(2S)-2-[(3-bromophenyl)carbamoylamino]-3-methylbutanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid

2-[(3R)-2-[(2S)-2-[(3-bromophenyl)carbamoylamino]-3-methylbutanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid (PubChem CID 67874494) has the molecular formula C23H26BrN3O4 and a molecular weight of 488.38 g/mol. Its IUPAC name is 2-[(3R)-2-[(2S)-2-[(3-bromophenyl)carbamoylamino]-3-methylbutanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R)-2-[(2S)-2-[(3-bromophenyl)carbamoylamino]-3-methylbutanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid
PubChem CID67874494
Molecular FormulaC23H26BrN3O4
Molecular Weight488.38 g/mol
Exact Mass487.11
IUPAC Name2-[(3R)-2-[(2S)-2-[(3-bromophenyl)carbamoylamino]-3-methylbutanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid
SMILESCC(C)[C@H](NC(=O)Nc1cccc(Br)c1)C(=O)N1Cc2ccccc2C[C@@H]1CC(=O)O
InChIInChI=1S/C23H26BrN3O4/c1-14(2)21(26-23(31)25-18-9-5-8-17(24)11-18)22(30)27-13-16-7-4-3-6-15(16)10-19(27)12-20(28)29/h3-9,11,14,19,21H,10,12-13H2,1-2H3,(H,28,29)(H2,25,26,31)/t19-,21+/m1/s1
InChIKeyFXPGCCPDIKHUCM-CTNGQTDRSA-N
XLogP4.02
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.38
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[(3R)-2-[(2S)-2-[(3-bromophenyl)carbamoylamino]-3-methylbutanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[(3R)-2-[(2S)-2-[(3-bromophenyl)carbamoylamino]-3-methylbutanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetate
CID 54194775
1-(3-bromophenyl)-3-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)urea
CID 42698489
methyl 2-[(3R)-2-[(2S,3R)-2-[(3-chlorophenyl)carbamoylamino]-3-phenylmethoxybutanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetate
CID 54534014
1-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-3-(3-bromophenyl)urea
CID 42706719
2-[1-[(3-bromophenyl)carbamoyl]pyrrolidin-2-yl]acetic acid
CID 61369992
methyl 2-[(3-bromophenyl)carbamoylamino]-3-methylpentanoate
CID 5225166
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-methyl-2-(phenylcarbamoylamino)butanamide
CID 86925821
(2S)-2-[(3-bromophenyl)carbamoylamino]pentanedioic acid
CID 61190320
1-[(2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylurea
CID 98613367
1-[(2S)-1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylurea
CID 95269574
1-(2-benzyl-1,3-dihydroisoindol-5-yl)-3-(3-bromophenyl)urea
CID 46389889
1-(3-bromophenyl)-3-[3-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-2-yl]urea
CID 42704037

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-2-[(2S)-2-[(3-bromophenyl)carbamoylamino]-3-methylbutanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid?
The IUPAC name of 2-[(3R)-2-[(2S)-2-[(3-bromophenyl)carbamoylamino]-3-methylbutanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid (CID 67874494) is 2-[(3R)-2-[(2S)-2-[(3-bromophenyl)carbamoylamino]-3-methylbutanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R)-2-[(2S)-2-[(3-bromophenyl)carbamoylamino]-3-methylbutanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R)-2-[(2S)-2-[(3-bromophenyl)carbamoylamino]-3-methylbutanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid is CC(C)[C@H](NC(=O)Nc1cccc(Br)c1)C(=O)N1Cc2ccccc2C[C@@H]1CC(=O)O.
What is the InChIKey of 2-[(3R)-2-[(2S)-2-[(3-bromophenyl)carbamoylamino]-3-methylbutanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid?
The InChIKey is FXPGCCPDIKHUCM-CTNGQTDRSA-N. The full InChI is InChI=1S/C23H26BrN3O4/c1-14(2)21(26-23(31)25-18-9-5-8-17(24)11-18)22(30)27-13-16-7-4-3-6-15(16)10-19(27)12-20(28)29/h3-9,11,14,19,21H,10,12-13H2,1-2H3,(H,28,29)(H2,25,26,31)/t19-,21+/m1/s1.
What are the key properties of 2-[(3R)-2-[(2S)-2-[(3-bromophenyl)carbamoylamino]-3-methylbutanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid?
2-[(3R)-2-[(2S)-2-[(3-bromophenyl)carbamoylamino]-3-methylbutanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid has a molecular weight of 488.38 g/mol, XLogP of 4.02, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-2-[(2S)-2-[(3-bromophenyl)carbamoylamino]-3-methylbutanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid is sourced from PubChem (CID 67874494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).