2-[[2-[2-[[2-[[1-[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid;2,2,2-trifluoroacetic acid

C33H50F3N9O11 — CID 171324631

About 2-[[2-[2-[[2-[[1-[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid;2,2,2-trifluoroacetic acid

2-[[2-[2-[[2-[[1-[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 171324631) has the molecular formula C33H50F3N9O11 and a molecular weight of 805.81 g/mol. Its IUPAC name is 2-[[2-[2-[[2-[[1-[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[[2-[2-[[2-[[1-[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 171324631
• Molecular Formula: C33H50F3N9O11
• Molecular Weight: 805.81 g/mol
• Exact Mass: 805.36
• IUPAC Name: 2-[[2-[2-[[2-[[1-[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid;2,2,2-trifluoroacetic acid
• SMILES: CC(C)CC(NC(=O)C(C)NC(=O)C(Cc1cnc[nH]1)NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(C)N)C(=O)NC(CO)C(=O)O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C31H49N9O9.C2HF3O2/c1-16(2)11-20(27(44)38-22(14-41)31(48)49)36-25(42)18(4)35-26(43)21(12-19-13-33-15-34-19)37-28(45)23-7-5-9-39(23)30(47)24-8-6-10-40(24)29(46)17(3)32;3-2(4,5)1(6)7/h13,15-18,20-24,41H,5-12,14,32H2,1-4H3,(H,33,34)(H,35,43)(H,36,42)(H,37,45)(H,38,44)(H,48,49);(H,6,7)
• InChIKey: JEJDMAALCYLRNZ-UHFFFAOYSA-N
• XLogP: -2.00
• TPSA: 306.55 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	805.81
LogP ≤ 5	-2.00
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[[2-[[1-[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[[2-[2-[[2-[[1-[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid;2,2,2-trifluoroacetic acid (CID 171324631) is 2-[[2-[2-[[2-[[1-[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[[2-[2-[[2-[[1-[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[[2-[2-[[2-[[1-[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid;2,2,2-trifluoroacetic acid is CC(C)CC(NC(=O)C(C)NC(=O)C(Cc1cnc[nH]1)NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(C)N)C(=O)NC(CO)C(=O)O.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[[2-[2-[[2-[[1-[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is JEJDMAALCYLRNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H49N9O9.C2HF3O2/c1-16(2)11-20(27(44)38-22(14-41)31(48)49)36-25(42)18(4)35-26(43)21(12-19-13-33-15-34-19)37-28(45)23-7-5-9-39(23)30(47)24-8-6-10-40(24)29(46)17(3)32;3-2(4,5)1(6)7/h13,15-18,20-24,41H,5-12,14,32H2,1-4H3,(H,33,34)(H,35,43)(H,36,42)(H,37,45)(H,38,44)(H,48,49);(H,6,7).

What are the key properties of 2-[[2-[2-[[2-[[1-[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid;2,2,2-trifluoroacetic acid?

2-[[2-[2-[[2-[[1-[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 805.81 g/mol, XLogP of -2.00, 16 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[2-[[2-[[1-[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171324631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).