(2S,4R)-1-(3-acetamido-5-methylhexanoyl)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxylic acid

C30H39N5O6S — CID 87470802

About (2S,4R)-1-(3-acetamido-5-methylhexanoyl)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxylic acid

(2S,4R)-1-(3-acetamido-5-methylhexanoyl)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxylic acid (PubChem CID 87470802) has the molecular formula C30H39N5O6S and a molecular weight of 597.74 g/mol. Its IUPAC name is (2S,4R)-1-(3-acetamido-5-methylhexanoyl)-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-(3-acetamido-5-methylhexanoyl)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxylic acid
• PubChem CID: 87470802
• Molecular Formula: C30H39N5O6S
• Molecular Weight: 597.74 g/mol
• Exact Mass: 597.26
• IUPAC Name: (2S,4R)-1-(3-acetamido-5-methylhexanoyl)-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)CC(CC(C)C)NC(C)=O)C3)cc(-c3csc(NC(C)C)n3)nc2c1
• InChI: InChI=1S/C30H39N5O6S/c1-16(2)9-19(32-18(5)36)10-28(37)35-14-21(12-26(35)29(38)39)41-27-13-24(25-15-42-30(34-25)31-17(3)4)33-23-11-20(40-6)7-8-22(23)27/h7-8,11,13,15-17,19,21,26H,9-10,12,14H2,1-6H3,(H,31,34)(H,32,36)(H,38,39)/t19?,21-,26+/m1/s1
• InChIKey: QSUVGGIWKLIKBF-XSJMIKFWSA-N
• XLogP: 4.56
• TPSA: 142.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.74
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-(3-acetamido-5-methylhexanoyl)-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-(3-acetamido-5-methylhexanoyl)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxylic acid (CID 87470802) is (2S,4R)-1-(3-acetamido-5-methylhexanoyl)-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-(3-acetamido-5-methylhexanoyl)-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-(3-acetamido-5-methylhexanoyl)-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)CC(CC(C)C)NC(C)=O)C3)cc(-c3csc(NC(C)C)n3)nc2c1.

What is the InChIKey of (2S,4R)-1-(3-acetamido-5-methylhexanoyl)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxylic acid?

The InChIKey is QSUVGGIWKLIKBF-XSJMIKFWSA-N. The full InChI is InChI=1S/C30H39N5O6S/c1-16(2)9-19(32-18(5)36)10-28(37)35-14-21(12-26(35)29(38)39)41-27-13-24(25-15-42-30(34-25)31-17(3)4)33-23-11-20(40-6)7-8-22(23)27/h7-8,11,13,15-17,19,21,26H,9-10,12,14H2,1-6H3,(H,31,34)(H,32,36)(H,38,39)/t19?,21-,26+/m1/s1.

What are the key properties of (2S,4R)-1-(3-acetamido-5-methylhexanoyl)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxylic acid?

(2S,4R)-1-(3-acetamido-5-methylhexanoyl)-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 597.74 g/mol, XLogP of 4.56, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-(3-acetamido-5-methylhexanoyl)-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 87470802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).