methyl 3-[(4aS,8aS)-2-(4-methylphenyl)sulfonyl-1,6-dioxo-3,4,4a,5-tetrahydroisoquinolin-8a-yl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate

C26H34N2O8S — CID 134839771

About methyl 3-[(4aS,8aS)-2-(4-methylphenyl)sulfonyl-1,6-dioxo-3,4,4a,5-tetrahydroisoquinolin-8a-yl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate

methyl 3-[(4aS,8aS)-2-(4-methylphenyl)sulfonyl-1,6-dioxo-3,4,4a,5-tetrahydroisoquinolin-8a-yl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate (PubChem CID 134839771) has the molecular formula C26H34N2O8S and a molecular weight of 534.63 g/mol. Its IUPAC name is methyl 3-[(4aS,8aS)-2-(4-methylphenyl)sulfonyl-1,6-dioxo-3,4,4a,5-tetrahydroisoquinolin-8a-yl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl 3-[(4aS,8aS)-2-(4-methylphenyl)sulfonyl-1,6-dioxo-3,4,4a,5-tetrahydroisoquinolin-8a-yl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
• PubChem CID: 134839771
• Molecular Formula: C26H34N2O8S
• Molecular Weight: 534.63 g/mol
• Exact Mass: 534.20
• IUPAC Name: methyl 3-[(4aS,8aS)-2-(4-methylphenyl)sulfonyl-1,6-dioxo-3,4,4a,5-tetrahydroisoquinolin-8a-yl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
• SMILES: COC(=O)C(C[C@@]12C=CC(=O)C[C@@H]1CCN(S(=O)(=O)c1ccc(C)cc1)C2=O)N(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C26H34N2O8S/c1-17-7-9-20(10-8-17)37(33,34)28-14-12-18-15-19(29)11-13-26(18,23(28)31)16-21(22(30)35-6)27(5)24(32)36-25(2,3)4/h7-11,13,18,21H,12,14-16H2,1-6H3/t18-,21?,26-/m0/s1
• InChIKey: OAZBZOKJNKWLBX-OBQHNXFFSA-N
• XLogP: 2.85
• TPSA: 127.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.63
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4aS,8aS)-2-(4-methylphenyl)sulfonyl-1,6-dioxo-3,4,4a,5-tetrahydroisoquinolin-8a-yl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?

The IUPAC name of methyl 3-[(4aS,8aS)-2-(4-methylphenyl)sulfonyl-1,6-dioxo-3,4,4a,5-tetrahydroisoquinolin-8a-yl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate (CID 134839771) is methyl 3-[(4aS,8aS)-2-(4-methylphenyl)sulfonyl-1,6-dioxo-3,4,4a,5-tetrahydroisoquinolin-8a-yl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate.

What is the SMILES notation for methyl 3-[(4aS,8aS)-2-(4-methylphenyl)sulfonyl-1,6-dioxo-3,4,4a,5-tetrahydroisoquinolin-8a-yl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?

The canonical SMILES for methyl 3-[(4aS,8aS)-2-(4-methylphenyl)sulfonyl-1,6-dioxo-3,4,4a,5-tetrahydroisoquinolin-8a-yl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate is COC(=O)C(C[C@@]12C=CC(=O)C[C@@H]1CCN(S(=O)(=O)c1ccc(C)cc1)C2=O)N(C)C(=O)OC(C)(C)C.

What is the InChIKey of methyl 3-[(4aS,8aS)-2-(4-methylphenyl)sulfonyl-1,6-dioxo-3,4,4a,5-tetrahydroisoquinolin-8a-yl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?

The InChIKey is OAZBZOKJNKWLBX-OBQHNXFFSA-N. The full InChI is InChI=1S/C26H34N2O8S/c1-17-7-9-20(10-8-17)37(33,34)28-14-12-18-15-19(29)11-13-26(18,23(28)31)16-21(22(30)35-6)27(5)24(32)36-25(2,3)4/h7-11,13,18,21H,12,14-16H2,1-6H3/t18-,21?,26-/m0/s1.

What are the key properties of methyl 3-[(4aS,8aS)-2-(4-methylphenyl)sulfonyl-1,6-dioxo-3,4,4a,5-tetrahydroisoquinolin-8a-yl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?

methyl 3-[(4aS,8aS)-2-(4-methylphenyl)sulfonyl-1,6-dioxo-3,4,4a,5-tetrahydroisoquinolin-8a-yl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate has a molecular weight of 534.63 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(4aS,8aS)-2-(4-methylphenyl)sulfonyl-1,6-dioxo-3,4,4a,5-tetrahydroisoquinolin-8a-yl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate is sourced from PubChem (CID 134839771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).