methyl (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-methylpropanoate;2,2,2-trifluoroacetic acid

C34H59F3N4O9 — CID 175967743

IUPACmethyl (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-methylpropanoate;2,2,2-trifluoroacetic acid
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)OC)OC)N(C)C(=O)[C@@H](NC(=O)[C@@H]1CCCCN1C)C(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C32H58N4O7.C2HF3O2/c1-11-21(4)28(35(7)31(39)27(20(2)3)33-30(38)24-15-12-13-17-34(24)6)25(41-8)19-26(37)36-18-14-16-23(36)29(42-9)22(5)32(40)43-10;3-2(4,5)1(6)7/h20-25,27-29H,11-19H2,1-10H3,(H,33,38);(H,6,7)/t21-,22+,23-,24-,25+,27-,28-,29+;/m0./s1
InChIKeyXBQCGHQXGAXQCY-HESMPNMZSA-N
MW724.86 g/mol
LogP3.34
Rot. Bonds15

About methyl (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-methylpropanoate;2,2,2-trifluoroacetic acid

methyl (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-methylpropanoate;2,2,2-trifluoroacetic acid (PubChem CID 175967743) has the molecular formula C34H59F3N4O9 and a molecular weight of 724.86 g/mol. Its IUPAC name is methyl (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-methylpropanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl (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-methylpropanoate;2,2,2-trifluoroacetic acid
PubChem CID175967743
Molecular FormulaC34H59F3N4O9
Molecular Weight724.86 g/mol
Exact Mass724.42
IUPAC Namemethyl (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-methylpropanoate;2,2,2-trifluoroacetic acid
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)OC)OC)N(C)C(=O)[C@@H](NC(=O)[C@@H]1CCCCN1C)C(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C32H58N4O7.C2HF3O2/c1-11-21(4)28(35(7)31(39)27(20(2)3)33-30(38)24-15-12-13-17-34(24)6)25(41-8)19-26(37)36-18-14-16-23(36)29(42-9)22(5)32(40)43-10;3-2(4,5)1(6)7/h20-25,27-29H,11-19H2,1-10H3,(H,33,38);(H,6,7)/t21-,22+,23-,24-,25+,27-,28-,29+;/m0./s1
InChIKeyXBQCGHQXGAXQCY-HESMPNMZSA-N
XLogP3.34
TPSA155.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500724.86
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl (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-methylpropanoate;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (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-methylpropanoate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl (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-methylpropanoate;2,2,2-trifluoroacetic acid (CID 175967743) is methyl (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-methylpropanoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl (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-methylpropanoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl (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-methylpropanoate;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)OC)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 methyl (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-methylpropanoate;2,2,2-trifluoroacetic acid?
The InChIKey is XBQCGHQXGAXQCY-HESMPNMZSA-N. The full InChI is InChI=1S/C32H58N4O7.C2HF3O2/c1-11-21(4)28(35(7)31(39)27(20(2)3)33-30(38)24-15-12-13-17-34(24)6)25(41-8)19-26(37)36-18-14-16-23(36)29(42-9)22(5)32(40)43-10;3-2(4,5)1(6)7/h20-25,27-29H,11-19H2,1-10H3,(H,33,38);(H,6,7)/t21-,22+,23-,24-,25+,27-,28-,29+;/m0./s1.
What are the key properties of methyl (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-methylpropanoate;2,2,2-trifluoroacetic acid?
methyl (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-methylpropanoate;2,2,2-trifluoroacetic acid has a molecular weight of 724.86 g/mol, XLogP of 3.34, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (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-methylpropanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175967743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).