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

C24H28BrN3O4 — CID 54194775

IUPACmethyl 2-[(3R)-2-[(2S)-2-[(3-bromophenyl)carbamoylamino]-3-methylbutanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetate
SMILESCOC(=O)C[C@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)Nc1cccc(Br)c1)C(C)C
InChIInChI=1S/C24H28BrN3O4/c1-15(2)22(27-24(31)26-19-10-6-9-18(25)12-19)23(30)28-14-17-8-5-4-7-16(17)11-20(28)13-21(29)32-3/h4-10,12,15,20,22H,11,13-14H2,1-3H3,(H2,26,27,31)/t20-,22+/m1/s1
InChIKeyPLAMFOWHAPYEPQ-IRLDBZIGSA-N
MW502.41 g/mol
LogP4.11
Rot. Bonds6

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

methyl 2-[(3R)-2-[(2S)-2-[(3-bromophenyl)carbamoylamino]-3-methylbutanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetate (PubChem CID 54194775) has the molecular formula C24H28BrN3O4 and a molecular weight of 502.41 g/mol. Its IUPAC name is methyl 2-[(3R)-2-[(2S)-2-[(3-bromophenyl)carbamoylamino]-3-methylbutanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3R)-2-[(2S)-2-[(3-bromophenyl)carbamoylamino]-3-methylbutanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetate
PubChem CID54194775
Molecular FormulaC24H28BrN3O4
Molecular Weight502.41 g/mol
Exact Mass501.13
IUPAC Namemethyl 2-[(3R)-2-[(2S)-2-[(3-bromophenyl)carbamoylamino]-3-methylbutanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetate
SMILESCOC(=O)C[C@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)Nc1cccc(Br)c1)C(C)C
InChIInChI=1S/C24H28BrN3O4/c1-15(2)22(27-24(31)26-19-10-6-9-18(25)12-19)23(30)28-14-17-8-5-4-7-16(17)11-20(28)13-21(29)32-3/h4-10,12,15,20,22H,11,13-14H2,1-3H3,(H2,26,27,31)/t20-,22+/m1/s1
InChIKeyPLAMFOWHAPYEPQ-IRLDBZIGSA-N
XLogP4.11
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.41
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3R)-2-[(2S)-2-[(3-bromophenyl)carbamoylamino]-3-methylbutanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid
CID 67874494
methyl 2-[(3R)-2-[(2S,3R)-2-[(3-chlorophenyl)carbamoylamino]-3-phenylmethoxybutanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetate
CID 54534014
1-(3-bromophenyl)-3-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)urea
CID 42698489
1-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-3-(3-bromophenyl)urea
CID 42706719
methyl 2-[(3-bromophenyl)carbamoylamino]-3-methylpentanoate
CID 5225166
methyl 2-[(3-bromophenyl)carbamoylamino]acetate
CID 108870222
1-(3-bromophenyl)-3-[3-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-2-yl]urea
CID 42704037
1-(3-cyanophenyl)-3-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)urea
CID 42698490
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-methyl-2-(phenylcarbamoylamino)butanamide
CID 86925821
1-(3-bromophenyl)-3-[1-(2,5-dimethoxyphenyl)ethyl]urea
CID 55696724
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
N-[(2S)-1-(3-bromoanilino)-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 9138331

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3R)-2-[(2S)-2-[(3-bromophenyl)carbamoylamino]-3-methylbutanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetate?
The IUPAC name of methyl 2-[(3R)-2-[(2S)-2-[(3-bromophenyl)carbamoylamino]-3-methylbutanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetate (CID 54194775) is methyl 2-[(3R)-2-[(2S)-2-[(3-bromophenyl)carbamoylamino]-3-methylbutanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3R)-2-[(2S)-2-[(3-bromophenyl)carbamoylamino]-3-methylbutanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetate?
The canonical SMILES for methyl 2-[(3R)-2-[(2S)-2-[(3-bromophenyl)carbamoylamino]-3-methylbutanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetate is COC(=O)C[C@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)Nc1cccc(Br)c1)C(C)C.
What is the InChIKey of methyl 2-[(3R)-2-[(2S)-2-[(3-bromophenyl)carbamoylamino]-3-methylbutanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetate?
The InChIKey is PLAMFOWHAPYEPQ-IRLDBZIGSA-N. The full InChI is InChI=1S/C24H28BrN3O4/c1-15(2)22(27-24(31)26-19-10-6-9-18(25)12-19)23(30)28-14-17-8-5-4-7-16(17)11-20(28)13-21(29)32-3/h4-10,12,15,20,22H,11,13-14H2,1-3H3,(H2,26,27,31)/t20-,22+/m1/s1.
What are the key properties of methyl 2-[(3R)-2-[(2S)-2-[(3-bromophenyl)carbamoylamino]-3-methylbutanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetate?
methyl 2-[(3R)-2-[(2S)-2-[(3-bromophenyl)carbamoylamino]-3-methylbutanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetate has a molecular weight of 502.41 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3R)-2-[(2S)-2-[(3-bromophenyl)carbamoylamino]-3-methylbutanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetate is sourced from PubChem (CID 54194775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).