(2S,4R)-1-(1H-indole-2-carbonyl)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxylic acid

C30H29N5O5S — CID 87469311

About (2S,4R)-1-(1H-indole-2-carbonyl)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxylic acid

(2S,4R)-1-(1H-indole-2-carbonyl)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxylic acid (PubChem CID 87469311) has the molecular formula C30H29N5O5S and a molecular weight of 571.66 g/mol. Its IUPAC name is (2S,4R)-1-(1H-indole-2-carbonyl)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4R)-1-(1H-indole-2-carbonyl)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxylic acid
• PubChem CID: 87469311
• Molecular Formula: C30H29N5O5S
• Molecular Weight: 571.66 g/mol
• Exact Mass: 571.19
• IUPAC Name: (2S,4R)-1-(1H-indole-2-carbonyl)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxylic acid
• SMILES: COc1ccc2c(O[C@@H]3C[C@@H](C(=O)O)N(C(=O)c4cc5ccccc5[nH]4)C3)cc(-c3csc(NC(C)C)n3)nc2c1
• InChI: InChI=1S/C30H29N5O5S/c1-16(2)31-30-34-25(15-41-30)23-13-27(20-9-8-18(39-3)11-22(20)33-23)40-19-12-26(29(37)38)35(14-19)28(36)24-10-17-6-4-5-7-21(17)32-24/h4-11,13,15-16,19,26,32H,12,14H2,1-3H3,(H,31,34)(H,37,38)/t19-,26+/m1/s1
• InChIKey: PWBSVCIWUOJVCX-BCHFMIIMSA-N
• XLogP: 5.42
• TPSA: 129.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.66
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-(1H-indole-2-carbonyl)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,4R)-1-(1H-indole-2-carbonyl)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxylic acid (CID 87469311) is (2S,4R)-1-(1H-indole-2-carbonyl)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S,4R)-1-(1H-indole-2-carbonyl)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S,4R)-1-(1H-indole-2-carbonyl)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxylic acid is COc1ccc2c(O[C@@H]3C[C@@H](C(=O)O)N(C(=O)c4cc5ccccc5[nH]4)C3)cc(-c3csc(NC(C)C)n3)nc2c1.

What is the InChIKey of (2S,4R)-1-(1H-indole-2-carbonyl)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxylic acid?

The InChIKey is PWBSVCIWUOJVCX-BCHFMIIMSA-N. The full InChI is InChI=1S/C30H29N5O5S/c1-16(2)31-30-34-25(15-41-30)23-13-27(20-9-8-18(39-3)11-22(20)33-23)40-19-12-26(29(37)38)35(14-19)28(36)24-10-17-6-4-5-7-21(17)32-24/h4-11,13,15-16,19,26,32H,12,14H2,1-3H3,(H,31,34)(H,37,38)/t19-,26+/m1/s1.

What are the key properties of (2S,4R)-1-(1H-indole-2-carbonyl)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxylic acid?

(2S,4R)-1-(1H-indole-2-carbonyl)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxylic acid has a molecular weight of 571.66 g/mol, XLogP of 5.42, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-(1H-indole-2-carbonyl)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 87469311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).