(1R)-2-[(1S)-5-bromo-8-[1-(2-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid

C35H37BrN4O6S — CID 175598769

About (1R)-2-[(1S)-5-bromo-8-[1-(2-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid

(1R)-2-[(1S)-5-bromo-8-[1-(2-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid (PubChem CID 175598769) has the molecular formula C35H37BrN4O6S and a molecular weight of 721.67 g/mol. Its IUPAC name is (1R)-2-[(1S)-5-bromo-8-[1-(2-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: (1R)-2-[(1S)-5-bromo-8-[1-(2-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
• PubChem CID: 175598769
• Molecular Formula: C35H37BrN4O6S
• Molecular Weight: 721.67 g/mol
• Exact Mass: 720.16
• IUPAC Name: (1R)-2-[(1S)-5-bromo-8-[1-(2-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
• SMILES: Cc1ncc(C(=O)N2CCC(Oc3ccc(Br)c4c3[C@@H](CN3Cc5ccccc5C3=O)N(C(=O)C3CCCC[C@H]3C(=O)O)CC4)C2)s1
• InChI: InChI=1S/C35H37BrN4O6S/c1-20-37-16-30(47-20)34(43)38-14-12-22(18-38)46-29-11-10-27(36)26-13-15-40(33(42)24-8-4-5-9-25(24)35(44)45)28(31(26)29)19-39-17-21-6-2-3-7-23(21)32(39)41/h2-3,6-7,10-11,16,22,24-25,28H,4-5,8-9,12-15,17-19H2,1H3,(H,44,45)/t22?,24?,25-,28-/m1/s1
• InChIKey: PILBRWZDUCKPLO-CVKXPUEPSA-N
• XLogP: 5.48
• TPSA: 120.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.67
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1R)-2-[(1S)-5-bromo-8-[1-(2-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?

The IUPAC name of (1R)-2-[(1S)-5-bromo-8-[1-(2-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid (CID 175598769) is (1R)-2-[(1S)-5-bromo-8-[1-(2-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for (1R)-2-[(1S)-5-bromo-8-[1-(2-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for (1R)-2-[(1S)-5-bromo-8-[1-(2-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid is Cc1ncc(C(=O)N2CCC(Oc3ccc(Br)c4c3[C@@H](CN3Cc5ccccc5C3=O)N(C(=O)C3CCCC[C@H]3C(=O)O)CC4)C2)s1.

What is the InChIKey of (1R)-2-[(1S)-5-bromo-8-[1-(2-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?

The InChIKey is PILBRWZDUCKPLO-CVKXPUEPSA-N. The full InChI is InChI=1S/C35H37BrN4O6S/c1-20-37-16-30(47-20)34(43)38-14-12-22(18-38)46-29-11-10-27(36)26-13-15-40(33(42)24-8-4-5-9-25(24)35(44)45)28(31(26)29)19-39-17-21-6-2-3-7-23(21)32(39)41/h2-3,6-7,10-11,16,22,24-25,28H,4-5,8-9,12-15,17-19H2,1H3,(H,44,45)/t22?,24?,25-,28-/m1/s1.

What are the key properties of (1R)-2-[(1S)-5-bromo-8-[1-(2-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?

(1R)-2-[(1S)-5-bromo-8-[1-(2-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 721.67 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-2-[(1S)-5-bromo-8-[1-(2-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 175598769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).