(2S)-2-(methylamino)-N-[3-[6-[3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]oxyhexa-2,4-diynoxy]-1-oxo-1-[(2S)-2-[[3-phenylpropyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]propanamide

C53H70F6N8O8 — CID 146587508

About (2S)-2-(methylamino)-N-[3-[6-[3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]oxyhexa-2,4-diynoxy]-1-oxo-1-[(2S)-2-[[3-phenylpropyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]propanamide

(2S)-2-(methylamino)-N-[3-[6-[3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]oxyhexa-2,4-diynoxy]-1-oxo-1-[(2S)-2-[[3-phenylpropyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]propanamide (PubChem CID 146587508) has the molecular formula C53H70F6N8O8 and a molecular weight of 1061.18 g/mol. Its IUPAC name is (2S)-2-(methylamino)-N-[3-[6-[3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]oxyhexa-2,4-diynoxy]-1-oxo-1-[(2S)-2-[[3-phenylpropyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-(methylamino)-N-[3-[6-[3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]oxyhexa-2,4-diynoxy]-1-oxo-1-[(2S)-2-[[3-phenylpropyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]propanamide
• PubChem CID: 146587508
• Molecular Formula: C53H70F6N8O8
• Molecular Weight: 1061.18 g/mol
• Exact Mass: 1060.52
• IUPAC Name: (2S)-2-(methylamino)-N-[3-[6-[3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]oxyhexa-2,4-diynoxy]-1-oxo-1-[(2S)-2-[[3-phenylpropyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]propanamide
• SMILES: CN[C@@H](C)C(=O)NC(C(=O)N1CCC[C@H]1CN(CCCc1ccccc1)C(=O)C(F)(F)F)C(C)OCC#CC#CCOC(C)C(NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)C(F)(F)F
• InChI: InChI=1S/C53H70F6N8O8/c1-36(60-5)46(68)62-44(48(70)66-29-18-25-42(66)34-64(50(72)52(54,55)56)28-17-24-40-20-11-9-12-21-40)38(3)74-32-15-7-8-16-33-75-39(4)45(63-47(69)37(2)61-6)49(71)67-30-19-26-43(67)35-65(51(73)53(57,58)59)31-27-41-22-13-10-14-23-41/h9-14,20-23,36-39,42-45,60-61H,17-19,24-35H2,1-6H3,(H,62,68)(H,63,69)/t36-,37-,38?,39?,42-,43-,44?,45?/m0/s1
• InChIKey: WHXBYZYPLVDPAU-WFQZOXIKSA-N
• XLogP: 3.63
• TPSA: 181.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	1061.18
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methylamino)-N-[3-[6-[3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]oxyhexa-2,4-diynoxy]-1-oxo-1-[(2S)-2-[[3-phenylpropyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]propanamide?

The IUPAC name of (2S)-2-(methylamino)-N-[3-[6-[3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]oxyhexa-2,4-diynoxy]-1-oxo-1-[(2S)-2-[[3-phenylpropyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]propanamide (CID 146587508) is (2S)-2-(methylamino)-N-[3-[6-[3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]oxyhexa-2,4-diynoxy]-1-oxo-1-[(2S)-2-[[3-phenylpropyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]propanamide.

What is the SMILES notation for (2S)-2-(methylamino)-N-[3-[6-[3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]oxyhexa-2,4-diynoxy]-1-oxo-1-[(2S)-2-[[3-phenylpropyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]propanamide?

The canonical SMILES for (2S)-2-(methylamino)-N-[3-[6-[3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]oxyhexa-2,4-diynoxy]-1-oxo-1-[(2S)-2-[[3-phenylpropyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]propanamide is CN[C@@H](C)C(=O)NC(C(=O)N1CCC[C@H]1CN(CCCc1ccccc1)C(=O)C(F)(F)F)C(C)OCC#CC#CCOC(C)C(NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)C(F)(F)F.

What is the InChIKey of (2S)-2-(methylamino)-N-[3-[6-[3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]oxyhexa-2,4-diynoxy]-1-oxo-1-[(2S)-2-[[3-phenylpropyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]propanamide?

The InChIKey is WHXBYZYPLVDPAU-WFQZOXIKSA-N. The full InChI is InChI=1S/C53H70F6N8O8/c1-36(60-5)46(68)62-44(48(70)66-29-18-25-42(66)34-64(50(72)52(54,55)56)28-17-24-40-20-11-9-12-21-40)38(3)74-32-15-7-8-16-33-75-39(4)45(63-47(69)37(2)61-6)49(71)67-30-19-26-43(67)35-65(51(73)53(57,58)59)31-27-41-22-13-10-14-23-41/h9-14,20-23,36-39,42-45,60-61H,17-19,24-35H2,1-6H3,(H,62,68)(H,63,69)/t36-,37-,38?,39?,42-,43-,44?,45?/m0/s1.

What are the key properties of (2S)-2-(methylamino)-N-[3-[6-[3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]oxyhexa-2,4-diynoxy]-1-oxo-1-[(2S)-2-[[3-phenylpropyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]propanamide?

(2S)-2-(methylamino)-N-[3-[6-[3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]oxyhexa-2,4-diynoxy]-1-oxo-1-[(2S)-2-[[3-phenylpropyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]propanamide has a molecular weight of 1061.18 g/mol, XLogP of 3.63, 25 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(methylamino)-N-[3-[6-[3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]oxyhexa-2,4-diynoxy]-1-oxo-1-[(2S)-2-[[3-phenylpropyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]propanamide is sourced from PubChem (CID 146587508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).