2-[(1S)-5-[2-[[(1S)-2-[(1R,2S)-2-acetylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-1,3-dioxoisoindol-4-yl]-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentane-1-carboxylic acid

C52H50N4O9 — CID 134559789

About 2-[(1S)-5-[2-[[(1S)-2-[(1R,2S)-2-acetylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-1,3-dioxoisoindol-4-yl]-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentane-1-carboxylic acid

2-[(1S)-5-[2-[[(1S)-2-[(1R,2S)-2-acetylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-1,3-dioxoisoindol-4-yl]-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentane-1-carboxylic acid (PubChem CID 134559789) has the molecular formula C52H50N4O9 and a molecular weight of 874.99 g/mol. Its IUPAC name is 2-[(1S)-5-[2-[[(1S)-2-[(1R,2S)-2-acetylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-1,3-dioxoisoindol-4-yl]-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentane-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(1S)-5-[2-[[(1S)-2-[(1R,2S)-2-acetylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-1,3-dioxoisoindol-4-yl]-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentane-1-carboxylic acid
• PubChem CID: 134559789
• Molecular Formula: C52H50N4O9
• Molecular Weight: 874.99 g/mol
• Exact Mass: 874.36
• IUPAC Name: 2-[(1S)-5-[2-[[(1S)-2-[(1R,2S)-2-acetylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-1,3-dioxoisoindol-4-yl]-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentane-1-carboxylic acid
• SMILES: CC(=O)[C@H]1CCCC[C@H]1C(=O)N1CCc2ccccc2[C@H]1CN1C(=O)c2cccc(-c3cccc4c3CCN(C(=O)C3CCCC3C(=O)O)[C@@H]4CN3C(=O)c4ccccc4C3=O)c2C1=O
• InChI: InChI=1S/C52H50N4O9/c1-29(57)31-12-4-5-14-37(31)46(58)53-25-23-30-11-2-3-13-32(30)43(53)27-56-50(62)42-22-9-19-36(45(42)51(56)63)33-17-8-18-35-34(33)24-26-54(47(59)40-20-10-21-41(40)52(64)65)44(35)28-55-48(60)38-15-6-7-16-39(38)49(55)61/h2-3,6-9,11,13,15-19,22,31,37,40-41,43-44H,4-5,10,12,14,20-21,23-28H2,1H3,(H,64,65)/t31-,37-,40?,41?,43-,44-/m1/s1
• InChIKey: GUULQMDUUMPESY-QFQNCLRMSA-N
• XLogP: 6.69
• TPSA: 169.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	874.99
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-5-[2-[[(1S)-2-[(1R,2S)-2-acetylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-1,3-dioxoisoindol-4-yl]-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentane-1-carboxylic acid?

The IUPAC name of 2-[(1S)-5-[2-[[(1S)-2-[(1R,2S)-2-acetylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-1,3-dioxoisoindol-4-yl]-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentane-1-carboxylic acid (CID 134559789) is 2-[(1S)-5-[2-[[(1S)-2-[(1R,2S)-2-acetylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-1,3-dioxoisoindol-4-yl]-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentane-1-carboxylic acid.

What is the SMILES notation for 2-[(1S)-5-[2-[[(1S)-2-[(1R,2S)-2-acetylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-1,3-dioxoisoindol-4-yl]-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentane-1-carboxylic acid?

The canonical SMILES for 2-[(1S)-5-[2-[[(1S)-2-[(1R,2S)-2-acetylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-1,3-dioxoisoindol-4-yl]-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentane-1-carboxylic acid is CC(=O)[C@H]1CCCC[C@H]1C(=O)N1CCc2ccccc2[C@H]1CN1C(=O)c2cccc(-c3cccc4c3CCN(C(=O)C3CCCC3C(=O)O)[C@@H]4CN3C(=O)c4ccccc4C3=O)c2C1=O.

What is the InChIKey of 2-[(1S)-5-[2-[[(1S)-2-[(1R,2S)-2-acetylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-1,3-dioxoisoindol-4-yl]-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentane-1-carboxylic acid?

The InChIKey is GUULQMDUUMPESY-QFQNCLRMSA-N. The full InChI is InChI=1S/C52H50N4O9/c1-29(57)31-12-4-5-14-37(31)46(58)53-25-23-30-11-2-3-13-32(30)43(53)27-56-50(62)42-22-9-19-36(45(42)51(56)63)33-17-8-18-35-34(33)24-26-54(47(59)40-20-10-21-41(40)52(64)65)44(35)28-55-48(60)38-15-6-7-16-39(38)49(55)61/h2-3,6-9,11,13,15-19,22,31,37,40-41,43-44H,4-5,10,12,14,20-21,23-28H2,1H3,(H,64,65)/t31-,37-,40?,41?,43-,44-/m1/s1.

What are the key properties of 2-[(1S)-5-[2-[[(1S)-2-[(1R,2S)-2-acetylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-1,3-dioxoisoindol-4-yl]-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentane-1-carboxylic acid?

2-[(1S)-5-[2-[[(1S)-2-[(1R,2S)-2-acetylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-1,3-dioxoisoindol-4-yl]-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentane-1-carboxylic acid has a molecular weight of 874.99 g/mol, XLogP of 6.69, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-5-[2-[[(1S)-2-[(1R,2S)-2-acetylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-1,3-dioxoisoindol-4-yl]-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 134559789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).