tert-butyl (3R)-3-[2-[2-[6-[2-[3-(6-amino-2-oxohexyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-6-(2-oxoheptyl)-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate

C53H67F6N5O10 — CID 147534257

About tert-butyl (3R)-3-[2-[2-[6-[2-[3-(6-amino-2-oxohexyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-6-(2-oxoheptyl)-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[2-[2-[6-[2-[3-(6-amino-2-oxohexyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-6-(2-oxoheptyl)-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate (PubChem CID 147534257) has the molecular formula C53H67F6N5O10 and a molecular weight of 1048.13 g/mol. Its IUPAC name is tert-butyl (3R)-3-[2-[2-[6-[2-[3-(6-amino-2-oxohexyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-6-(2-oxoheptyl)-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[2-[2-[6-[2-[3-(6-amino-2-oxohexyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-6-(2-oxoheptyl)-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
• PubChem CID: 147534257
• Molecular Formula: C53H67F6N5O10
• Molecular Weight: 1048.13 g/mol
• Exact Mass: 1047.48
• IUPAC Name: tert-butyl (3R)-3-[2-[2-[6-[2-[3-(6-amino-2-oxohexyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-6-(2-oxoheptyl)-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
• SMILES: CCCCCC(=O)Cc1cc(C(F)(F)F)cc(CC(=O)c2cc(C(=O)Cc3cc(C(F)(F)F)cc(CC(=O)CCCCN)c3OC3CCN(C(=O)OC(C)(C)C)C3)ncn2)c1O[C@@H]1CCN(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C53H67F6N5O10/c1-8-9-10-13-38(65)24-32-20-36(52(54,55)56)22-34(46(32)71-40-15-18-63(29-40)48(69)73-50(2,3)4)26-44(67)42-28-43(62-31-61-42)45(68)27-35-23-37(53(57,58)59)21-33(25-39(66)14-11-12-17-60)47(35)72-41-16-19-64(30-41)49(70)74-51(5,6)7/h20-23,28,31,40-41H,8-19,24-27,29-30,60H2,1-7H3/t40-,41?/m1/s1
• InChIKey: FNQRWNQSATYQAI-AXHXVYJZSA-N
• XLogP: 10.07
• TPSA: 197.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1048.13
LogP ≤ 5	10.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[2-[2-[6-[2-[3-(6-amino-2-oxohexyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-6-(2-oxoheptyl)-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[2-[2-[6-[2-[3-(6-amino-2-oxohexyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-6-(2-oxoheptyl)-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate (CID 147534257) is tert-butyl (3R)-3-[2-[2-[6-[2-[3-(6-amino-2-oxohexyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-6-(2-oxoheptyl)-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[2-[2-[6-[2-[3-(6-amino-2-oxohexyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-6-(2-oxoheptyl)-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[2-[2-[6-[2-[3-(6-amino-2-oxohexyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-6-(2-oxoheptyl)-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate is CCCCCC(=O)Cc1cc(C(F)(F)F)cc(CC(=O)c2cc(C(=O)Cc3cc(C(F)(F)F)cc(CC(=O)CCCCN)c3OC3CCN(C(=O)OC(C)(C)C)C3)ncn2)c1O[C@@H]1CCN(C(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl (3R)-3-[2-[2-[6-[2-[3-(6-amino-2-oxohexyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-6-(2-oxoheptyl)-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate?

The InChIKey is FNQRWNQSATYQAI-AXHXVYJZSA-N. The full InChI is InChI=1S/C53H67F6N5O10/c1-8-9-10-13-38(65)24-32-20-36(52(54,55)56)22-34(46(32)71-40-15-18-63(29-40)48(69)73-50(2,3)4)26-44(67)42-28-43(62-31-61-42)45(68)27-35-23-37(53(57,58)59)21-33(25-39(66)14-11-12-17-60)47(35)72-41-16-19-64(30-41)49(70)74-51(5,6)7/h20-23,28,31,40-41H,8-19,24-27,29-30,60H2,1-7H3/t40-,41?/m1/s1.

What are the key properties of tert-butyl (3R)-3-[2-[2-[6-[2-[3-(6-amino-2-oxohexyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-6-(2-oxoheptyl)-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate?

tert-butyl (3R)-3-[2-[2-[6-[2-[3-(6-amino-2-oxohexyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-6-(2-oxoheptyl)-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate has a molecular weight of 1048.13 g/mol, XLogP of 10.07, 22 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[2-[2-[6-[2-[3-(6-amino-2-oxohexyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-6-(2-oxoheptyl)-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 147534257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).