(2S,3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methyl-3-[2-(2,3,5,6-tetramethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid

C33H38N4O3 — CID 135263960

IUPAC(2S,3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methyl-3-[2-(2,3,5,6-tetramethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid
SMILESCCn1nnc2c(C)c([C@H](c3ccc4c(c3)CN(C(=O)c3c(C)c(C)cc(C)c3C)CC4)[C@H](C)C(=O)O)ccc21
InChIInChI=1S/C33H38N4O3/c1-8-37-28-12-11-27(22(6)31(28)34-35-37)30(23(7)33(39)40)25-10-9-24-13-14-36(17-26(24)16-25)32(38)29-20(4)18(2)15-19(3)21(29)5/h9-12,15-16,23,30H,8,13-14,17H2,1-7H3,(H,39,40)/t23-,30-/m0/s1
InChIKeyJUBFIKLKLFGJNP-JHOBJCJYSA-N
MW538.69 g/mol
LogP6.04
Rot. Bonds6

About (2S,3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methyl-3-[2-(2,3,5,6-tetramethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid

(2S,3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methyl-3-[2-(2,3,5,6-tetramethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid (PubChem CID 135263960) has the molecular formula C33H38N4O3 and a molecular weight of 538.69 g/mol. Its IUPAC name is (2S,3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methyl-3-[2-(2,3,5,6-tetramethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methyl-3-[2-(2,3,5,6-tetramethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid
PubChem CID135263960
Molecular FormulaC33H38N4O3
Molecular Weight538.69 g/mol
Exact Mass538.29
IUPAC Name(2S,3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methyl-3-[2-(2,3,5,6-tetramethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid
SMILESCCn1nnc2c(C)c([C@H](c3ccc4c(c3)CN(C(=O)c3c(C)c(C)cc(C)c3C)CC4)[C@H](C)C(=O)O)ccc21
InChIInChI=1S/C33H38N4O3/c1-8-37-28-12-11-27(22(6)31(28)34-35-37)30(23(7)33(39)40)25-10-9-24-13-14-36(17-26(24)16-25)32(38)29-20(4)18(2)15-19(3)21(29)5/h9-12,15-16,23,30H,8,13-14,17H2,1-7H3,(H,39,40)/t23-,30-/m0/s1
InChIKeyJUBFIKLKLFGJNP-JHOBJCJYSA-N
XLogP6.04
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.69
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methyl-3-[2-(2,3,5,6-tetramethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methyl-3-[2-(2,3,5,6-tetramethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid?
The IUPAC name of (2S,3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methyl-3-[2-(2,3,5,6-tetramethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid (CID 135263960) is (2S,3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methyl-3-[2-(2,3,5,6-tetramethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid.
What is the SMILES notation for (2S,3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methyl-3-[2-(2,3,5,6-tetramethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid?
The canonical SMILES for (2S,3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methyl-3-[2-(2,3,5,6-tetramethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid is CCn1nnc2c(C)c([C@H](c3ccc4c(c3)CN(C(=O)c3c(C)c(C)cc(C)c3C)CC4)[C@H](C)C(=O)O)ccc21.
What is the InChIKey of (2S,3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methyl-3-[2-(2,3,5,6-tetramethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid?
The InChIKey is JUBFIKLKLFGJNP-JHOBJCJYSA-N. The full InChI is InChI=1S/C33H38N4O3/c1-8-37-28-12-11-27(22(6)31(28)34-35-37)30(23(7)33(39)40)25-10-9-24-13-14-36(17-26(24)16-25)32(38)29-20(4)18(2)15-19(3)21(29)5/h9-12,15-16,23,30H,8,13-14,17H2,1-7H3,(H,39,40)/t23-,30-/m0/s1.
What are the key properties of (2S,3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methyl-3-[2-(2,3,5,6-tetramethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid?
(2S,3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methyl-3-[2-(2,3,5,6-tetramethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid has a molecular weight of 538.69 g/mol, XLogP of 6.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methyl-3-[2-(2,3,5,6-tetramethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid is sourced from PubChem (CID 135263960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).