(3S)-3-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid

C28H28N4O3 — CID 135263934

IUPAC(3S)-3-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid
SMILESCCn1nnc2c(C)c([C@@H](CC(=O)O)c3ccc4c(c3)CN(C(=O)c3ccccc3)CC4)ccc21
InChIInChI=1S/C28H28N4O3/c1-3-32-25-12-11-23(18(2)27(25)29-30-32)24(16-26(33)34)21-10-9-19-13-14-31(17-22(19)15-21)28(35)20-7-5-4-6-8-20/h4-12,15,24H,3,13-14,16-17H2,1-2H3,(H,33,34)/t24-/m0/s1
InChIKeyAUCYBCJRRYAJGN-DEOSSOPVSA-N
MW468.56 g/mol
LogP4.56
Rot. Bonds6

About (3S)-3-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid

(3S)-3-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid (PubChem CID 135263934) has the molecular formula C28H28N4O3 and a molecular weight of 468.56 g/mol. Its IUPAC name is (3S)-3-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid
PubChem CID135263934
Molecular FormulaC28H28N4O3
Molecular Weight468.56 g/mol
Exact Mass468.22
IUPAC Name(3S)-3-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid
SMILESCCn1nnc2c(C)c([C@@H](CC(=O)O)c3ccc4c(c3)CN(C(=O)c3ccccc3)CC4)ccc21
InChIInChI=1S/C28H28N4O3/c1-3-32-25-12-11-23(18(2)27(25)29-30-32)24(16-26(33)34)21-10-9-19-13-14-31(17-22(19)15-21)28(35)20-7-5-4-6-8-20/h4-12,15,24H,3,13-14,16-17H2,1-2H3,(H,33,34)/t24-/m0/s1
InChIKeyAUCYBCJRRYAJGN-DEOSSOPVSA-N
XLogP4.56
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid?
The IUPAC name of (3S)-3-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid (CID 135263934) is (3S)-3-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid.
What is the SMILES notation for (3S)-3-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid?
The canonical SMILES for (3S)-3-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid is CCn1nnc2c(C)c([C@@H](CC(=O)O)c3ccc4c(c3)CN(C(=O)c3ccccc3)CC4)ccc21.
What is the InChIKey of (3S)-3-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid?
The InChIKey is AUCYBCJRRYAJGN-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H28N4O3/c1-3-32-25-12-11-23(18(2)27(25)29-30-32)24(16-26(33)34)21-10-9-19-13-14-31(17-22(19)15-21)28(35)20-7-5-4-6-8-20/h4-12,15,24H,3,13-14,16-17H2,1-2H3,(H,33,34)/t24-/m0/s1.
What are the key properties of (3S)-3-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid?
(3S)-3-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid has a molecular weight of 468.56 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid is sourced from PubChem (CID 135263934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).