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

C64H72N8O6 — CID 160859065

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

(2S,3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methyl-3-[2-(3,4,5-trimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid;(2R,3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methyl-3-[2-(3,4,5-trimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid (PubChem CID 160859065) has the molecular formula C64H72N8O6 and a molecular weight of 1049.33 g/mol. Its IUPAC name is (2S,3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methyl-3-[2-(3,4,5-trimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid;(2R,3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methyl-3-[2-(3,4,5-trimethylbenzoyl)-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-(3,4,5-trimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid;(2R,3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methyl-3-[2-(3,4,5-trimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid
• PubChem CID: 160859065
• Molecular Formula: C64H72N8O6
• Molecular Weight: 1049.33 g/mol
• Exact Mass: 1048.56
• IUPAC Name: (2S,3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methyl-3-[2-(3,4,5-trimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid;(2R,3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methyl-3-[2-(3,4,5-trimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid
• SMILES: CCn1nnc2c(C)c([C@H](c3ccc4c(c3)CN(C(=O)c3cc(C)c(C)c(C)c3)CC4)[C@@H](C)C(=O)O)ccc21.CCn1nnc2c(C)c([C@H](c3ccc4c(c3)CN(C(=O)c3cc(C)c(C)c(C)c3)CC4)[C@H](C)C(=O)O)ccc21
• InChI: InChI=1S/2C32H36N4O3/c2*1-7-36-28-11-10-27(21(5)30(28)33-34-36)29(22(6)32(38)39)24-9-8-23-12-13-35(17-26(23)16-24)31(37)25-14-18(2)20(4)19(3)15-25/h2*8-11,14-16,22,29H,7,12-13,17H2,1-6H3,(H,38,39)/t22-,29+;22-,29-/m10/s1
• InChIKey: SKFZTKIMQZEDSR-VTLRVDGISA-N
• XLogP: 11.47
• TPSA: 176.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1049.33
LogP ≤ 5	11.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methyl-3-[2-(3,4,5-trimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid;(2R,3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methyl-3-[2-(3,4,5-trimethylbenzoyl)-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-(3,4,5-trimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid;(2R,3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methyl-3-[2-(3,4,5-trimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid (CID 160859065) is (2S,3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methyl-3-[2-(3,4,5-trimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid;(2R,3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methyl-3-[2-(3,4,5-trimethylbenzoyl)-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-(3,4,5-trimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid;(2R,3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methyl-3-[2-(3,4,5-trimethylbenzoyl)-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-(3,4,5-trimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid;(2R,3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methyl-3-[2-(3,4,5-trimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid is CCn1nnc2c(C)c([C@H](c3ccc4c(c3)CN(C(=O)c3cc(C)c(C)c(C)c3)CC4)[C@@H](C)C(=O)O)ccc21.CCn1nnc2c(C)c([C@H](c3ccc4c(c3)CN(C(=O)c3cc(C)c(C)c(C)c3)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-(3,4,5-trimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid;(2R,3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methyl-3-[2-(3,4,5-trimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid?

The InChIKey is SKFZTKIMQZEDSR-VTLRVDGISA-N. The full InChI is InChI=1S/2C32H36N4O3/c2*1-7-36-28-11-10-27(21(5)30(28)33-34-36)29(22(6)32(38)39)24-9-8-23-12-13-35(17-26(23)16-24)31(37)25-14-18(2)20(4)19(3)15-25/h2*8-11,14-16,22,29H,7,12-13,17H2,1-6H3,(H,38,39)/t22-,29+;22-,29-/m10/s1.

What are the key properties of (2S,3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methyl-3-[2-(3,4,5-trimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid;(2R,3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methyl-3-[2-(3,4,5-trimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid?

(2S,3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methyl-3-[2-(3,4,5-trimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid;(2R,3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methyl-3-[2-(3,4,5-trimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid has a molecular weight of 1049.33 g/mol, XLogP of 11.47, 12 rotatable bonds, 2 hydrogen bond donors, and 10 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-(3,4,5-trimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid;(2R,3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methyl-3-[2-(3,4,5-trimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid is sourced from PubChem (CID 160859065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).