(2R)-N-[(2S,3R)-1-[(2S)-2-[[acetyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-[5-[(2R,3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[3-phenylpropyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]oxypenta-2,4-diynoxy]-1-oxobutan-2-yl]-2-methylbutanamide

C53H72F3N7O8 — CID 161116623

About (2R)-N-[(2S,3R)-1-[(2S)-2-[[acetyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-[5-[(2R,3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[3-phenylpropyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]oxypenta-2,4-diynoxy]-1-oxobutan-2-yl]-2-methylbutanamide

(2R)-N-[(2S,3R)-1-[(2S)-2-[[acetyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-[5-[(2R,3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[3-phenylpropyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]oxypenta-2,4-diynoxy]-1-oxobutan-2-yl]-2-methylbutanamide (PubChem CID 161116623) has the molecular formula C53H72F3N7O8 and a molecular weight of 992.19 g/mol. Its IUPAC name is (2R)-N-[(2S,3R)-1-[(2S)-2-[[acetyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-[5-[(2R,3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[3-phenylpropyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]oxypenta-2,4-diynoxy]-1-oxobutan-2-yl]-2-methylbutanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2S,3R)-1-[(2S)-2-[[acetyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-[5-[(2R,3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[3-phenylpropyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]oxypenta-2,4-diynoxy]-1-oxobutan-2-yl]-2-methylbutanamide
• PubChem CID: 161116623
• Molecular Formula: C53H72F3N7O8
• Molecular Weight: 992.19 g/mol
• Exact Mass: 991.54
• IUPAC Name: (2R)-N-[(2S,3R)-1-[(2S)-2-[[acetyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-[5-[(2R,3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[3-phenylpropyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]oxypenta-2,4-diynoxy]-1-oxobutan-2-yl]-2-methylbutanamide
• SMILES: CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(C)=O)[C@@H](C)OCC#CC#CO[C@H](C)[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1CN(CCCc1ccccc1)C(=O)C(F)(F)F
• InChI: InChI=1S/C53H72F3N7O8/c1-8-37(2)48(65)58-46(50(67)62-30-19-26-44(62)35-60(41(6)64)32-28-43-23-14-10-15-24-43)39(4)70-33-16-11-17-34-71-40(5)47(59-49(66)38(3)57-7)51(68)63-31-20-27-45(63)36-61(52(69)53(54,55)56)29-18-25-42-21-12-9-13-22-42/h9-10,12-15,21-24,37-40,44-47,57H,8,18-20,25-33,35-36H2,1-7H3,(H,58,65)(H,59,66)/t37-,38+,39-,40-,44+,45+,46+,47+/m1/s1
• InChIKey: OJSBVOSODHDBSL-AWIKSMBMSA-N
• XLogP: 4.48
• TPSA: 169.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 24
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	992.19
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S,3R)-1-[(2S)-2-[[acetyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-[5-[(2R,3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[3-phenylpropyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]oxypenta-2,4-diynoxy]-1-oxobutan-2-yl]-2-methylbutanamide?

The IUPAC name of (2R)-N-[(2S,3R)-1-[(2S)-2-[[acetyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-[5-[(2R,3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[3-phenylpropyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]oxypenta-2,4-diynoxy]-1-oxobutan-2-yl]-2-methylbutanamide (CID 161116623) is (2R)-N-[(2S,3R)-1-[(2S)-2-[[acetyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-[5-[(2R,3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[3-phenylpropyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]oxypenta-2,4-diynoxy]-1-oxobutan-2-yl]-2-methylbutanamide.

What is the SMILES notation for (2R)-N-[(2S,3R)-1-[(2S)-2-[[acetyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-[5-[(2R,3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[3-phenylpropyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]oxypenta-2,4-diynoxy]-1-oxobutan-2-yl]-2-methylbutanamide?

The canonical SMILES for (2R)-N-[(2S,3R)-1-[(2S)-2-[[acetyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-[5-[(2R,3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[3-phenylpropyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]oxypenta-2,4-diynoxy]-1-oxobutan-2-yl]-2-methylbutanamide is CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(C)=O)[C@@H](C)OCC#CC#CO[C@H](C)[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1CN(CCCc1ccccc1)C(=O)C(F)(F)F.

What is the InChIKey of (2R)-N-[(2S,3R)-1-[(2S)-2-[[acetyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-[5-[(2R,3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[3-phenylpropyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]oxypenta-2,4-diynoxy]-1-oxobutan-2-yl]-2-methylbutanamide?

The InChIKey is OJSBVOSODHDBSL-AWIKSMBMSA-N. The full InChI is InChI=1S/C53H72F3N7O8/c1-8-37(2)48(65)58-46(50(67)62-30-19-26-44(62)35-60(41(6)64)32-28-43-23-14-10-15-24-43)39(4)70-33-16-11-17-34-71-40(5)47(59-49(66)38(3)57-7)51(68)63-31-20-27-45(63)36-61(52(69)53(54,55)56)29-18-25-42-21-12-9-13-22-42/h9-10,12-15,21-24,37-40,44-47,57H,8,18-20,25-33,35-36H2,1-7H3,(H,58,65)(H,59,66)/t37-,38+,39-,40-,44+,45+,46+,47+/m1/s1.

What are the key properties of (2R)-N-[(2S,3R)-1-[(2S)-2-[[acetyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-[5-[(2R,3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[3-phenylpropyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]oxypenta-2,4-diynoxy]-1-oxobutan-2-yl]-2-methylbutanamide?

(2R)-N-[(2S,3R)-1-[(2S)-2-[[acetyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-[5-[(2R,3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[3-phenylpropyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]oxypenta-2,4-diynoxy]-1-oxobutan-2-yl]-2-methylbutanamide has a molecular weight of 992.19 g/mol, XLogP of 4.48, 24 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2S,3R)-1-[(2S)-2-[[acetyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-[5-[(2R,3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[3-phenylpropyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]oxypenta-2,4-diynoxy]-1-oxobutan-2-yl]-2-methylbutanamide is sourced from PubChem (CID 161116623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).