2-[[4-[2-(3-hydroxy-3-methylbutyl)-7-[(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)amino]-3H-isoquinolin-6-yl]benzoyl]amino]acetic acid

C32H31N5O5S — CID 176659423

About 2-[[4-[2-(3-hydroxy-3-methylbutyl)-7-[(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)amino]-3H-isoquinolin-6-yl]benzoyl]amino]acetic acid

2-[[4-[2-(3-hydroxy-3-methylbutyl)-7-[(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)amino]-3H-isoquinolin-6-yl]benzoyl]amino]acetic acid (PubChem CID 176659423) has the molecular formula C32H31N5O5S and a molecular weight of 597.70 g/mol. Its IUPAC name is 2-[[4-[2-(3-hydroxy-3-methylbutyl)-7-[(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)amino]-3H-isoquinolin-6-yl]benzoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-[2-(3-hydroxy-3-methylbutyl)-7-[(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)amino]-3H-isoquinolin-6-yl]benzoyl]amino]acetic acid
• PubChem CID: 176659423
• Molecular Formula: C32H31N5O5S
• Molecular Weight: 597.70 g/mol
• Exact Mass: 597.20
• IUPAC Name: 2-[[4-[2-(3-hydroxy-3-methylbutyl)-7-[(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)amino]-3H-isoquinolin-6-yl]benzoyl]amino]acetic acid
• SMILES: CC(C)(O)CCN1C=c2cc(NC(=O)c3csc(-c4cccnc4)n3)c(-c3ccc(C(=O)NCC(=O)O)cc3)cc2=CC1
• InChI: InChI=1S/C32H31N5O5S/c1-32(2,42)10-13-37-12-9-22-14-25(20-5-7-21(8-6-20)29(40)34-17-28(38)39)26(15-24(22)18-37)35-30(41)27-19-43-31(36-27)23-4-3-11-33-16-23/h3-9,11,14-16,18-19,42H,10,12-13,17H2,1-2H3,(H,34,40)(H,35,41)(H,38,39)
• InChIKey: WEUTWGQMCCYENO-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 144.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.70
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(3-hydroxy-3-methylbutyl)-7-[(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)amino]-3H-isoquinolin-6-yl]benzoyl]amino]acetic acid?

The IUPAC name of 2-[[4-[2-(3-hydroxy-3-methylbutyl)-7-[(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)amino]-3H-isoquinolin-6-yl]benzoyl]amino]acetic acid (CID 176659423) is 2-[[4-[2-(3-hydroxy-3-methylbutyl)-7-[(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)amino]-3H-isoquinolin-6-yl]benzoyl]amino]acetic acid.

What is the SMILES notation for 2-[[4-[2-(3-hydroxy-3-methylbutyl)-7-[(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)amino]-3H-isoquinolin-6-yl]benzoyl]amino]acetic acid?

The canonical SMILES for 2-[[4-[2-(3-hydroxy-3-methylbutyl)-7-[(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)amino]-3H-isoquinolin-6-yl]benzoyl]amino]acetic acid is CC(C)(O)CCN1C=c2cc(NC(=O)c3csc(-c4cccnc4)n3)c(-c3ccc(C(=O)NCC(=O)O)cc3)cc2=CC1.

What is the InChIKey of 2-[[4-[2-(3-hydroxy-3-methylbutyl)-7-[(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)amino]-3H-isoquinolin-6-yl]benzoyl]amino]acetic acid?

The InChIKey is WEUTWGQMCCYENO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N5O5S/c1-32(2,42)10-13-37-12-9-22-14-25(20-5-7-21(8-6-20)29(40)34-17-28(38)39)26(15-24(22)18-37)35-30(41)27-19-43-31(36-27)23-4-3-11-33-16-23/h3-9,11,14-16,18-19,42H,10,12-13,17H2,1-2H3,(H,34,40)(H,35,41)(H,38,39).

What are the key properties of 2-[[4-[2-(3-hydroxy-3-methylbutyl)-7-[(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)amino]-3H-isoquinolin-6-yl]benzoyl]amino]acetic acid?

2-[[4-[2-(3-hydroxy-3-methylbutyl)-7-[(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)amino]-3H-isoquinolin-6-yl]benzoyl]amino]acetic acid has a molecular weight of 597.70 g/mol, XLogP of 2.93, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-(3-hydroxy-3-methylbutyl)-7-[(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)amino]-3H-isoquinolin-6-yl]benzoyl]amino]acetic acid is sourced from PubChem (CID 176659423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).