tert-butyl (3R)-3-[2-[[6-[[3-(5-aminopentanoylamino)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-6-(hexanoylamino)-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate

C49H63F6N9O10 — CID 59293624

About tert-butyl (3R)-3-[2-[[6-[[3-(5-aminopentanoylamino)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-6-(hexanoylamino)-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[2-[[6-[[3-(5-aminopentanoylamino)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-6-(hexanoylamino)-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate (PubChem CID 59293624) has the molecular formula C49H63F6N9O10 and a molecular weight of 1052.08 g/mol. Its IUPAC name is tert-butyl (3R)-3-[2-[[6-[[3-(5-aminopentanoylamino)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-6-(hexanoylamino)-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[2-[[6-[[3-(5-aminopentanoylamino)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-6-(hexanoylamino)-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
• PubChem CID: 59293624
• Molecular Formula: C49H63F6N9O10
• Molecular Weight: 1052.08 g/mol
• Exact Mass: 1051.46
• IUPAC Name: tert-butyl (3R)-3-[2-[[6-[[3-(5-aminopentanoylamino)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-6-(hexanoylamino)-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
• SMILES: CCCCCC(=O)Nc1cc(C(F)(F)F)cc(NC(=O)c2cc(C(=O)Nc3cc(C(F)(F)F)cc(NC(=O)CCCCN)c3O[C@@H]3CCN(C(=O)OC(C)(C)C)C3)ncn2)c1O[C@@H]1CCN(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C49H63F6N9O10/c1-8-9-10-13-38(65)59-32-20-28(48(50,51)52)22-34(40(32)71-30-15-18-63(25-30)44(69)73-46(2,3)4)61-42(67)36-24-37(58-27-57-36)43(68)62-35-23-29(49(53,54)55)21-33(60-39(66)14-11-12-17-56)41(35)72-31-16-19-64(26-31)45(70)74-47(5,6)7/h20-24,27,30-31H,8-19,25-26,56H2,1-7H3,(H,59,65)(H,60,66)(H,61,67)(H,62,68)/t30-,31-/m1/s1
• InChIKey: RSIRDBCOFITCHN-FIRIVFDPSA-N
• XLogP: 9.38
• TPSA: 245.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1052.08
LogP ≤ 5	9.38
H-Bond Donors ≤ 5	5
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-[[6-[[3-(5-aminopentanoylamino)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-6-(hexanoylamino)-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[2-[[6-[[3-(5-aminopentanoylamino)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-6-(hexanoylamino)-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate (CID 59293624) is tert-butyl (3R)-3-[2-[[6-[[3-(5-aminopentanoylamino)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-6-(hexanoylamino)-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[2-[[6-[[3-(5-aminopentanoylamino)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-6-(hexanoylamino)-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[2-[[6-[[3-(5-aminopentanoylamino)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-6-(hexanoylamino)-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate is CCCCCC(=O)Nc1cc(C(F)(F)F)cc(NC(=O)c2cc(C(=O)Nc3cc(C(F)(F)F)cc(NC(=O)CCCCN)c3O[C@@H]3CCN(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-[[6-[[3-(5-aminopentanoylamino)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-6-(hexanoylamino)-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate?

The InChIKey is RSIRDBCOFITCHN-FIRIVFDPSA-N. The full InChI is InChI=1S/C49H63F6N9O10/c1-8-9-10-13-38(65)59-32-20-28(48(50,51)52)22-34(40(32)71-30-15-18-63(25-30)44(69)73-46(2,3)4)61-42(67)36-24-37(58-27-57-36)43(68)62-35-23-29(49(53,54)55)21-33(60-39(66)14-11-12-17-56)41(35)72-31-16-19-64(26-31)45(70)74-47(5,6)7/h20-24,27,30-31H,8-19,25-26,56H2,1-7H3,(H,59,65)(H,60,66)(H,61,67)(H,62,68)/t30-,31-/m1/s1.

What are the key properties of tert-butyl (3R)-3-[2-[[6-[[3-(5-aminopentanoylamino)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-6-(hexanoylamino)-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate?

tert-butyl (3R)-3-[2-[[6-[[3-(5-aminopentanoylamino)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-6-(hexanoylamino)-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate has a molecular weight of 1052.08 g/mol, XLogP of 9.38, 18 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[2-[[6-[[3-(5-aminopentanoylamino)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-6-(hexanoylamino)-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59293624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).