methyl N-[2-[[5-[4-[2-[4-[2-[[[2-(methoxycarbonylamino)acetyl]-[[methyl(2,2,2-trifluoroethyl)amino]methyl]amino]methyl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate

C37H42F3N9O6 — CID 134422445

About methyl N-[2-[[5-[4-[2-[4-[2-[[[2-(methoxycarbonylamino)acetyl]-[[methyl(2,2,2-trifluoroethyl)amino]methyl]amino]methyl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate

methyl N-[2-[[5-[4-[2-[4-[2-[[[2-(methoxycarbonylamino)acetyl]-[[methyl(2,2,2-trifluoroethyl)amino]methyl]amino]methyl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate (PubChem CID 134422445) has the molecular formula C37H42F3N9O6 and a molecular weight of 765.79 g/mol. Its IUPAC name is methyl N-[2-[[5-[4-[2-[4-[2-[[[2-(methoxycarbonylamino)acetyl]-[[methyl(2,2,2-trifluoroethyl)amino]methyl]amino]methyl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[[5-[4-[2-[4-[2-[[[2-(methoxycarbonylamino)acetyl]-[[methyl(2,2,2-trifluoroethyl)amino]methyl]amino]methyl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate
• PubChem CID: 134422445
• Molecular Formula: C37H42F3N9O6
• Molecular Weight: 765.79 g/mol
• Exact Mass: 765.32
• IUPAC Name: methyl N-[2-[[5-[4-[2-[4-[2-[[[2-(methoxycarbonylamino)acetyl]-[[methyl(2,2,2-trifluoroethyl)amino]methyl]amino]methyl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate
• SMILES: CCCN(Cc1ncc(-c2ccc(C#Cc3ccc(-c4cnc(CN(CN(C)CC(F)(F)F)C(=O)CNC(=O)OC)[nH]4)cc3)cc2)[nH]1)C(=O)CNC(=O)OC
• InChI: InChI=1S/C37H42F3N9O6/c1-5-16-48(33(50)19-43-35(52)54-3)21-31-41-17-29(45-31)27-12-8-25(9-13-27)6-7-26-10-14-28(15-11-26)30-18-42-32(46-30)22-49(24-47(2)23-37(38,39)40)34(51)20-44-36(53)55-4/h8-15,17-18H,5,16,19-24H2,1-4H3,(H,41,45)(H,42,46)(H,43,52)(H,44,53)
• InChIKey: SYPQKIDEFRFKGM-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 177.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	765.79
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[[5-[4-[2-[4-[2-[[[2-(methoxycarbonylamino)acetyl]-[[methyl(2,2,2-trifluoroethyl)amino]methyl]amino]methyl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[2-[[5-[4-[2-[4-[2-[[[2-(methoxycarbonylamino)acetyl]-[[methyl(2,2,2-trifluoroethyl)amino]methyl]amino]methyl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate (CID 134422445) is methyl N-[2-[[5-[4-[2-[4-[2-[[[2-(methoxycarbonylamino)acetyl]-[[methyl(2,2,2-trifluoroethyl)amino]methyl]amino]methyl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[2-[[5-[4-[2-[4-[2-[[[2-(methoxycarbonylamino)acetyl]-[[methyl(2,2,2-trifluoroethyl)amino]methyl]amino]methyl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[2-[[5-[4-[2-[4-[2-[[[2-(methoxycarbonylamino)acetyl]-[[methyl(2,2,2-trifluoroethyl)amino]methyl]amino]methyl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate is CCCN(Cc1ncc(-c2ccc(C#Cc3ccc(-c4cnc(CN(CN(C)CC(F)(F)F)C(=O)CNC(=O)OC)[nH]4)cc3)cc2)[nH]1)C(=O)CNC(=O)OC.

What is the InChIKey of methyl N-[2-[[5-[4-[2-[4-[2-[[[2-(methoxycarbonylamino)acetyl]-[[methyl(2,2,2-trifluoroethyl)amino]methyl]amino]methyl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate?

The InChIKey is SYPQKIDEFRFKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42F3N9O6/c1-5-16-48(33(50)19-43-35(52)54-3)21-31-41-17-29(45-31)27-12-8-25(9-13-27)6-7-26-10-14-28(15-11-26)30-18-42-32(46-30)22-49(24-47(2)23-37(38,39)40)34(51)20-44-36(53)55-4/h8-15,17-18H,5,16,19-24H2,1-4H3,(H,41,45)(H,42,46)(H,43,52)(H,44,53).

What are the key properties of methyl N-[2-[[5-[4-[2-[4-[2-[[[2-(methoxycarbonylamino)acetyl]-[[methyl(2,2,2-trifluoroethyl)amino]methyl]amino]methyl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate?

methyl N-[2-[[5-[4-[2-[4-[2-[[[2-(methoxycarbonylamino)acetyl]-[[methyl(2,2,2-trifluoroethyl)amino]methyl]amino]methyl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate has a molecular weight of 765.79 g/mol, XLogP of 4.10, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[[5-[4-[2-[4-[2-[[[2-(methoxycarbonylamino)acetyl]-[[methyl(2,2,2-trifluoroethyl)amino]methyl]amino]methyl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 134422445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).