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

C26H34F3N5O7 — CID 70051906

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

2-[[4-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoylamino]benzoyl]amino]acetic acid (PubChem CID 70051906) has the molecular formula C26H34F3N5O7 and a molecular weight of 585.58 g/mol. Its IUPAC name is 2-[[4-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoylamino]benzoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoylamino]benzoyl]amino]acetic acid
• PubChem CID: 70051906
• Molecular Formula: C26H34F3N5O7
• Molecular Weight: 585.58 g/mol
• Exact Mass: 585.24
• IUPAC Name: 2-[[4-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoylamino]benzoyl]amino]acetic acid
• SMILES: CC(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)Nc1ccc(C(=O)NCC(=O)O)cc1)C(C)C)C(=O)C(F)(F)F
• InChI: InChI=1S/C26H34F3N5O7/c1-13(2)19(21(37)26(27,28)29)32-23(39)17-6-5-11-34(17)24(40)20(14(3)4)33-25(41)31-16-9-7-15(8-10-16)22(38)30-12-18(35)36/h7-10,13-14,17,19-20H,5-6,11-12H2,1-4H3,(H,30,38)(H,32,39)(H,35,36)(H2,31,33,41)/t17-,19?,20-/m0/s1
• InChIKey: DYJANKCARKUODU-SPFPWHRZSA-N
• XLogP: 1.91
• TPSA: 174.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.58
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[[4-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoylamino]benzoyl]amino]acetic acid (CID 70051906) is 2-[[4-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoylamino]benzoyl]amino]acetic acid.

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

The canonical SMILES for 2-[[4-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoylamino]benzoyl]amino]acetic acid is CC(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)Nc1ccc(C(=O)NCC(=O)O)cc1)C(C)C)C(=O)C(F)(F)F.

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

The InChIKey is DYJANKCARKUODU-SPFPWHRZSA-N. The full InChI is InChI=1S/C26H34F3N5O7/c1-13(2)19(21(37)26(27,28)29)32-23(39)17-6-5-11-34(17)24(40)20(14(3)4)33-25(41)31-16-9-7-15(8-10-16)22(38)30-12-18(35)36/h7-10,13-14,17,19-20H,5-6,11-12H2,1-4H3,(H,30,38)(H,32,39)(H,35,36)(H2,31,33,41)/t17-,19?,20-/m0/s1.

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

2-[[4-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoylamino]benzoyl]amino]acetic acid has a molecular weight of 585.58 g/mol, XLogP of 1.91, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoylamino]benzoyl]amino]acetic acid is sourced from PubChem (CID 70051906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).