3-[[2-[[2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-4-[(1-hydroxy-4-methylpentan-2-yl)amino]-4-oxobutanoic acid

C30H53N5O8 — CID 22211459

About 3-[[2-[[2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-4-[(1-hydroxy-4-methylpentan-2-yl)amino]-4-oxobutanoic acid

3-[[2-[[2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-4-[(1-hydroxy-4-methylpentan-2-yl)amino]-4-oxobutanoic acid (PubChem CID 22211459) has the molecular formula C30H53N5O8 and a molecular weight of 611.78 g/mol. Its IUPAC name is 3-[[2-[[2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-4-[(1-hydroxy-4-methylpentan-2-yl)amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[[2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-4-[(1-hydroxy-4-methylpentan-2-yl)amino]-4-oxobutanoic acid
• PubChem CID: 22211459
• Molecular Formula: C30H53N5O8
• Molecular Weight: 611.78 g/mol
• Exact Mass: 611.39
• IUPAC Name: 3-[[2-[[2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-4-[(1-hydroxy-4-methylpentan-2-yl)amino]-4-oxobutanoic acid
• SMILES: CCC(CC)C(=O)NC(C(=O)NC(CC(=O)N1CCCC1)C(=O)NC(CC(=O)O)C(=O)NC(CO)CC(C)C)C(C)(C)C
• InChI: InChI=1S/C30H53N5O8/c1-8-19(9-2)26(40)34-25(30(5,6)7)29(43)33-21(15-23(37)35-12-10-11-13-35)28(42)32-22(16-24(38)39)27(41)31-20(17-36)14-18(3)4/h18-22,25,36H,8-17H2,1-7H3,(H,31,41)(H,32,42)(H,33,43)(H,34,40)(H,38,39)
• InChIKey: XWGCZIYIQOQUJD-UHFFFAOYSA-N
• XLogP: 0.93
• TPSA: 194.24 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.78
LogP ≤ 5	0.93
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-4-[(1-hydroxy-4-methylpentan-2-yl)amino]-4-oxobutanoic acid?

The IUPAC name of 3-[[2-[[2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-4-[(1-hydroxy-4-methylpentan-2-yl)amino]-4-oxobutanoic acid (CID 22211459) is 3-[[2-[[2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-4-[(1-hydroxy-4-methylpentan-2-yl)amino]-4-oxobutanoic acid.

What is the SMILES notation for 3-[[2-[[2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-4-[(1-hydroxy-4-methylpentan-2-yl)amino]-4-oxobutanoic acid?

The canonical SMILES for 3-[[2-[[2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-4-[(1-hydroxy-4-methylpentan-2-yl)amino]-4-oxobutanoic acid is CCC(CC)C(=O)NC(C(=O)NC(CC(=O)N1CCCC1)C(=O)NC(CC(=O)O)C(=O)NC(CO)CC(C)C)C(C)(C)C.

What is the InChIKey of 3-[[2-[[2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-4-[(1-hydroxy-4-methylpentan-2-yl)amino]-4-oxobutanoic acid?

The InChIKey is XWGCZIYIQOQUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H53N5O8/c1-8-19(9-2)26(40)34-25(30(5,6)7)29(43)33-21(15-23(37)35-12-10-11-13-35)28(42)32-22(16-24(38)39)27(41)31-20(17-36)14-18(3)4/h18-22,25,36H,8-17H2,1-7H3,(H,31,41)(H,32,42)(H,33,43)(H,34,40)(H,38,39).

What are the key properties of 3-[[2-[[2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-4-[(1-hydroxy-4-methylpentan-2-yl)amino]-4-oxobutanoic acid?

3-[[2-[[2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-4-[(1-hydroxy-4-methylpentan-2-yl)amino]-4-oxobutanoic acid has a molecular weight of 611.78 g/mol, XLogP of 0.93, 17 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[[2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-4-[(1-hydroxy-4-methylpentan-2-yl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 22211459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).