4-[3-[[2-[2-[[2-[4-[2-[[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-methylimidazol-4-yl]phenoxy]-4-chloro-6-fluorophenyl]methylamino]propanoylamino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-(3,3-difluorocyclobutyl)-4-oxobutanoic acid

C55H70Cl2F3N7O9 — CID 146584705

About 4-[3-[[2-[2-[[2-[4-[2-[[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-methylimidazol-4-yl]phenoxy]-4-chloro-6-fluorophenyl]methylamino]propanoylamino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-(3,3-difluorocyclobutyl)-4-oxobutanoic acid

4-[3-[[2-[2-[[2-[4-[2-[[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-methylimidazol-4-yl]phenoxy]-4-chloro-6-fluorophenyl]methylamino]propanoylamino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-(3,3-difluorocyclobutyl)-4-oxobutanoic acid (PubChem CID 146584705) has the molecular formula C55H70Cl2F3N7O9 and a molecular weight of 1101.10 g/mol. Its IUPAC name is 4-[3-[[2-[2-[[2-[4-[2-[[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-methylimidazol-4-yl]phenoxy]-4-chloro-6-fluorophenyl]methylamino]propanoylamino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-(3,3-difluorocyclobutyl)-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[3-[[2-[2-[[2-[4-[2-[[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-methylimidazol-4-yl]phenoxy]-4-chloro-6-fluorophenyl]methylamino]propanoylamino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-(3,3-difluorocyclobutyl)-4-oxobutanoic acid
• PubChem CID: 146584705
• Molecular Formula: C55H70Cl2F3N7O9
• Molecular Weight: 1101.10 g/mol
• Exact Mass: 1099.46
• IUPAC Name: 4-[3-[[2-[2-[[2-[4-[2-[[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-methylimidazol-4-yl]phenoxy]-4-chloro-6-fluorophenyl]methylamino]propanoylamino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-(3,3-difluorocyclobutyl)-4-oxobutanoic acid
• SMILES: COCC(NC(=O)C(C)NCc1c(F)cc(Cl)cc1Oc1ccc(-c2cnc(CN(C(=O)OC(C)(C)C)C(C)(C)C)n2C)cc1)C(=O)N(C)C1(Cc2ccc(Cl)cc2)CCCN(C(=O)C(CC(=O)O)C2CC(F)(F)C2)C1
• InChI: InChI=1S/C55H70Cl2F3N7O9/c1-33(61-28-41-42(58)22-38(57)23-45(41)75-39-18-14-35(15-19-39)44-29-62-46(64(44)8)30-67(52(2,3)4)51(73)76-53(5,6)7)48(70)63-43(31-74-10)50(72)65(9)54(25-34-12-16-37(56)17-13-34)20-11-21-66(32-54)49(71)40(24-47(68)69)36-26-55(59,60)27-36/h12-19,22-23,29,33,36,40,43,61H,11,20-21,24-28,30-32H2,1-10H3,(H,63,70)(H,68,69)
• InChIKey: CPQZDUSSKIVICJ-UHFFFAOYSA-N
• XLogP: 9.67
• TPSA: 184.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1101.10
LogP ≤ 5	9.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[2-[2-[[2-[4-[2-[[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-methylimidazol-4-yl]phenoxy]-4-chloro-6-fluorophenyl]methylamino]propanoylamino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-(3,3-difluorocyclobutyl)-4-oxobutanoic acid?

The IUPAC name of 4-[3-[[2-[2-[[2-[4-[2-[[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-methylimidazol-4-yl]phenoxy]-4-chloro-6-fluorophenyl]methylamino]propanoylamino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-(3,3-difluorocyclobutyl)-4-oxobutanoic acid (CID 146584705) is 4-[3-[[2-[2-[[2-[4-[2-[[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-methylimidazol-4-yl]phenoxy]-4-chloro-6-fluorophenyl]methylamino]propanoylamino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-(3,3-difluorocyclobutyl)-4-oxobutanoic acid.

What is the SMILES notation for 4-[3-[[2-[2-[[2-[4-[2-[[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-methylimidazol-4-yl]phenoxy]-4-chloro-6-fluorophenyl]methylamino]propanoylamino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-(3,3-difluorocyclobutyl)-4-oxobutanoic acid?

The canonical SMILES for 4-[3-[[2-[2-[[2-[4-[2-[[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-methylimidazol-4-yl]phenoxy]-4-chloro-6-fluorophenyl]methylamino]propanoylamino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-(3,3-difluorocyclobutyl)-4-oxobutanoic acid is COCC(NC(=O)C(C)NCc1c(F)cc(Cl)cc1Oc1ccc(-c2cnc(CN(C(=O)OC(C)(C)C)C(C)(C)C)n2C)cc1)C(=O)N(C)C1(Cc2ccc(Cl)cc2)CCCN(C(=O)C(CC(=O)O)C2CC(F)(F)C2)C1.

What is the InChIKey of 4-[3-[[2-[2-[[2-[4-[2-[[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-methylimidazol-4-yl]phenoxy]-4-chloro-6-fluorophenyl]methylamino]propanoylamino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-(3,3-difluorocyclobutyl)-4-oxobutanoic acid?

The InChIKey is CPQZDUSSKIVICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H70Cl2F3N7O9/c1-33(61-28-41-42(58)22-38(57)23-45(41)75-39-18-14-35(15-19-39)44-29-62-46(64(44)8)30-67(52(2,3)4)51(73)76-53(5,6)7)48(70)63-43(31-74-10)50(72)65(9)54(25-34-12-16-37(56)17-13-34)20-11-21-66(32-54)49(71)40(24-47(68)69)36-26-55(59,60)27-36/h12-19,22-23,29,33,36,40,43,61H,11,20-21,24-28,30-32H2,1-10H3,(H,63,70)(H,68,69).

What are the key properties of 4-[3-[[2-[2-[[2-[4-[2-[[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-methylimidazol-4-yl]phenoxy]-4-chloro-6-fluorophenyl]methylamino]propanoylamino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-(3,3-difluorocyclobutyl)-4-oxobutanoic acid?

4-[3-[[2-[2-[[2-[4-[2-[[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-methylimidazol-4-yl]phenoxy]-4-chloro-6-fluorophenyl]methylamino]propanoylamino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-(3,3-difluorocyclobutyl)-4-oxobutanoic acid has a molecular weight of 1101.10 g/mol, XLogP of 9.67, 20 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[2-[2-[[2-[4-[2-[[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-methylimidazol-4-yl]phenoxy]-4-chloro-6-fluorophenyl]methylamino]propanoylamino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-(3,3-difluorocyclobutyl)-4-oxobutanoic acid is sourced from PubChem (CID 146584705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).