(2S)-2-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid

C30H38N4O8 — CID 68599118

About (2S)-2-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid

(2S)-2-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid (PubChem CID 68599118) has the molecular formula C30H38N4O8 and a molecular weight of 582.65 g/mol. Its IUPAC name is (2S)-2-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
• PubChem CID: 68599118
• Molecular Formula: C30H38N4O8
• Molecular Weight: 582.65 g/mol
• Exact Mass: 582.27
• IUPAC Name: (2S)-2-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
• SMILES: CC(C)(C)OC(=O)CC[C@H](NC(=O)c1cc(OCC(=O)N2CCC[C@H]2C(=O)NC2CCC2)c2ccccc2n1)C(=O)O
• InChI: InChI=1S/C30H38N4O8/c1-30(2,3)42-26(36)14-13-21(29(39)40)33-27(37)22-16-24(19-10-4-5-11-20(19)32-22)41-17-25(35)34-15-7-12-23(34)28(38)31-18-8-6-9-18/h4-5,10-11,16,18,21,23H,6-9,12-15,17H2,1-3H3,(H,31,38)(H,33,37)(H,39,40)/t21-,23-/m0/s1
• InChIKey: WUOOAFGOKKSHGQ-GMAHTHKFSA-N
• XLogP: 2.58
• TPSA: 164.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.65
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?

The IUPAC name of (2S)-2-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid (CID 68599118) is (2S)-2-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-2-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?

The canonical SMILES for (2S)-2-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid is CC(C)(C)OC(=O)CC[C@H](NC(=O)c1cc(OCC(=O)N2CCC[C@H]2C(=O)NC2CCC2)c2ccccc2n1)C(=O)O.

What is the InChIKey of (2S)-2-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?

The InChIKey is WUOOAFGOKKSHGQ-GMAHTHKFSA-N. The full InChI is InChI=1S/C30H38N4O8/c1-30(2,3)42-26(36)14-13-21(29(39)40)33-27(37)22-16-24(19-10-4-5-11-20(19)32-22)41-17-25(35)34-15-7-12-23(34)28(38)31-18-8-6-9-18/h4-5,10-11,16,18,21,23H,6-9,12-15,17H2,1-3H3,(H,31,38)(H,33,37)(H,39,40)/t21-,23-/m0/s1.

What are the key properties of (2S)-2-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?

(2S)-2-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid has a molecular weight of 582.65 g/mol, XLogP of 2.58, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid is sourced from PubChem (CID 68599118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).