(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid

C33H57F3N4O9 — CID 175967734

About (2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid

(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 175967734) has the molecular formula C33H57F3N4O9 and a molecular weight of 710.83 g/mol. Its IUPAC name is (2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 175967734
• Molecular Formula: C33H57F3N4O9
• Molecular Weight: 710.83 g/mol
• Exact Mass: 710.41
• IUPAC Name: (2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)O)OC)N(C)C(=O)[C@@H](NC(=O)[C@@H]1CCCCN1C)C(C)C.O=C(O)C(F)(F)F
• InChI: InChI=1S/C31H56N4O7.C2HF3O2/c1-10-20(4)27(34(7)30(38)26(19(2)3)32-29(37)23-14-11-12-16-33(23)6)24(41-8)18-25(36)35-17-13-15-22(35)28(42-9)21(5)31(39)40;3-2(4,5)1(6)7/h19-24,26-28H,10-18H2,1-9H3,(H,32,37)(H,39,40);(H,6,7)/t20-,21+,22-,23-,24+,26-,27-,28+;/m0./s1
• InChIKey: GVCZGKPHKKYFLQ-HIDMNFBYSA-N
• XLogP: 3.25
• TPSA: 166.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	710.83
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of (2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid (CID 175967734) is (2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)O)OC)N(C)C(=O)[C@@H](NC(=O)[C@@H]1CCCCN1C)C(C)C.O=C(O)C(F)(F)F.

What is the InChIKey of (2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is GVCZGKPHKKYFLQ-HIDMNFBYSA-N. The full InChI is InChI=1S/C31H56N4O7.C2HF3O2/c1-10-20(4)27(34(7)30(38)26(19(2)3)32-29(37)23-14-11-12-16-33(23)6)24(41-8)18-25(36)35-17-13-15-22(35)28(42-9)21(5)31(39)40;3-2(4,5)1(6)7/h19-24,26-28H,10-18H2,1-9H3,(H,32,37)(H,39,40);(H,6,7)/t20-,21+,22-,23-,24+,26-,27-,28+;/m0./s1.

What are the key properties of (2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid?

(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 710.83 g/mol, XLogP of 3.25, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175967734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).