tert-butyl 2-[[2-amino-4-[(2R,5R)-5-[3-amino-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate

C53H66F2N8O6 — CID 58031888

About tert-butyl 2-[[2-amino-4-[(2R,5R)-5-[3-amino-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl 2-[[2-amino-4-[(2R,5R)-5-[3-amino-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 58031888) has the molecular formula C53H66F2N8O6 and a molecular weight of 949.16 g/mol. Its IUPAC name is tert-butyl 2-[[2-amino-4-[(2R,5R)-5-[3-amino-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-amino-4-[(2R,5R)-5-[3-amino-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
• PubChem CID: 58031888
• Molecular Formula: C53H66F2N8O6
• Molecular Weight: 949.16 g/mol
• Exact Mass: 948.51
• IUPAC Name: tert-butyl 2-[[2-amino-4-[(2R,5R)-5-[3-amino-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCC1C(=O)Nc1ccc([C@H]2CC[C@H](c3ccc(NC(=O)C4CCCN4C(=O)OC(C)(C)C)c(N)c3)N2c2cc(F)c(N3CCC(c4ccccc4)CC3)c(F)c2)cc1N
• InChI: InChI=1S/C53H66F2N8O6/c1-52(2,3)68-50(66)61-24-10-14-45(61)48(64)58-41-18-16-34(28-39(41)56)43-20-21-44(35-17-19-42(40(57)29-35)59-49(65)46-15-11-25-62(46)51(67)69-53(4,5)6)63(43)36-30-37(54)47(38(55)31-36)60-26-22-33(23-27-60)32-12-8-7-9-13-32/h7-9,12-13,16-19,28-31,33,43-46H,10-11,14-15,20-27,56-57H2,1-6H3,(H,58,64)(H,59,65)/t43-,44-,45?,46?/m1/s1
• InChIKey: YFNPRZORAHDHNU-ALNOSBHQSA-N
• XLogP: 10.27
• TPSA: 175.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	949.16
LogP ≤ 5	10.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-amino-4-[(2R,5R)-5-[3-amino-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 2-[[2-amino-4-[(2R,5R)-5-[3-amino-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate (CID 58031888) is tert-butyl 2-[[2-amino-4-[(2R,5R)-5-[3-amino-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[[2-amino-4-[(2R,5R)-5-[3-amino-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 2-[[2-amino-4-[(2R,5R)-5-[3-amino-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1C(=O)Nc1ccc([C@H]2CC[C@H](c3ccc(NC(=O)C4CCCN4C(=O)OC(C)(C)C)c(N)c3)N2c2cc(F)c(N3CCC(c4ccccc4)CC3)c(F)c2)cc1N.

What is the InChIKey of tert-butyl 2-[[2-amino-4-[(2R,5R)-5-[3-amino-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?

The InChIKey is YFNPRZORAHDHNU-ALNOSBHQSA-N. The full InChI is InChI=1S/C53H66F2N8O6/c1-52(2,3)68-50(66)61-24-10-14-45(61)48(64)58-41-18-16-34(28-39(41)56)43-20-21-44(35-17-19-42(40(57)29-35)59-49(65)46-15-11-25-62(46)51(67)69-53(4,5)6)63(43)36-30-37(54)47(38(55)31-36)60-26-22-33(23-27-60)32-12-8-7-9-13-32/h7-9,12-13,16-19,28-31,33,43-46H,10-11,14-15,20-27,56-57H2,1-6H3,(H,58,64)(H,59,65)/t43-,44-,45?,46?/m1/s1.

What are the key properties of tert-butyl 2-[[2-amino-4-[(2R,5R)-5-[3-amino-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?

tert-butyl 2-[[2-amino-4-[(2R,5R)-5-[3-amino-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 949.16 g/mol, XLogP of 10.27, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-amino-4-[(2R,5R)-5-[3-amino-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58031888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).