2-[[4-[[(2S)-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]propan-2-yl]carbamoyl]benzoyl]amino]butanoic acid

C26H33F3N4O7 — CID 138583888

About 2-[[4-[[(2S)-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]propan-2-yl]carbamoyl]benzoyl]amino]butanoic acid

2-[[4-[[(2S)-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]propan-2-yl]carbamoyl]benzoyl]amino]butanoic acid (PubChem CID 138583888) has the molecular formula C26H33F3N4O7 and a molecular weight of 570.57 g/mol. Its IUPAC name is 2-[[4-[[(2S)-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]propan-2-yl]carbamoyl]benzoyl]amino]butanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[[(2S)-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]propan-2-yl]carbamoyl]benzoyl]amino]butanoic acid
• PubChem CID: 138583888
• Molecular Formula: C26H33F3N4O7
• Molecular Weight: 570.57 g/mol
• Exact Mass: 570.23
• IUPAC Name: 2-[[4-[[(2S)-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]propan-2-yl]carbamoyl]benzoyl]amino]butanoic acid
• SMILES: CCC(NC(=O)c1ccc(C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)NC(C(=O)C(F)(F)F)C(C)C)cc1)C(=O)O
• InChI: InChI=1S/C26H33F3N4O7/c1-5-17(25(39)40)31-22(36)16-10-8-15(9-11-16)21(35)30-14(4)24(38)33-12-6-7-18(33)23(37)32-19(13(2)3)20(34)26(27,28)29/h8-11,13-14,17-19H,5-7,12H2,1-4H3,(H,30,35)(H,31,36)(H,32,37)(H,39,40)/t14-,17?,18-,19?/m0/s1
• InChIKey: CEEUUXMFSGRFIO-JOFJAFTHSA-N
• XLogP: 1.66
• TPSA: 161.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.57
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[(2S)-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]propan-2-yl]carbamoyl]benzoyl]amino]butanoic acid?

The IUPAC name of 2-[[4-[[(2S)-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]propan-2-yl]carbamoyl]benzoyl]amino]butanoic acid (CID 138583888) is 2-[[4-[[(2S)-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]propan-2-yl]carbamoyl]benzoyl]amino]butanoic acid.

What is the SMILES notation for 2-[[4-[[(2S)-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]propan-2-yl]carbamoyl]benzoyl]amino]butanoic acid?

The canonical SMILES for 2-[[4-[[(2S)-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]propan-2-yl]carbamoyl]benzoyl]amino]butanoic acid is CCC(NC(=O)c1ccc(C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)NC(C(=O)C(F)(F)F)C(C)C)cc1)C(=O)O.

What is the InChIKey of 2-[[4-[[(2S)-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]propan-2-yl]carbamoyl]benzoyl]amino]butanoic acid?

The InChIKey is CEEUUXMFSGRFIO-JOFJAFTHSA-N. The full InChI is InChI=1S/C26H33F3N4O7/c1-5-17(25(39)40)31-22(36)16-10-8-15(9-11-16)21(35)30-14(4)24(38)33-12-6-7-18(33)23(37)32-19(13(2)3)20(34)26(27,28)29/h8-11,13-14,17-19H,5-7,12H2,1-4H3,(H,30,35)(H,31,36)(H,32,37)(H,39,40)/t14-,17?,18-,19?/m0/s1.

What are the key properties of 2-[[4-[[(2S)-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]propan-2-yl]carbamoyl]benzoyl]amino]butanoic acid?

2-[[4-[[(2S)-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]propan-2-yl]carbamoyl]benzoyl]amino]butanoic acid has a molecular weight of 570.57 g/mol, XLogP of 1.66, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[(2S)-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]propan-2-yl]carbamoyl]benzoyl]amino]butanoic acid is sourced from PubChem (CID 138583888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).