tert-butyl (2S,4R)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]-4-[2-[4-[[(3S,5S)-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamoyl]phenyl]-2-oxoethyl]pyrrolidine-1-carboxylate

C47H47F2N5O8S2 — CID 58038959

About tert-butyl (2S,4R)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]-4-[2-[4-[[(3S,5S)-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamoyl]phenyl]-2-oxoethyl]pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]-4-[2-[4-[[(3S,5S)-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamoyl]phenyl]-2-oxoethyl]pyrrolidine-1-carboxylate (PubChem CID 58038959) has the molecular formula C47H47F2N5O8S2 and a molecular weight of 912.05 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]-4-[2-[4-[[(3S,5S)-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamoyl]phenyl]-2-oxoethyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,4R)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]-4-[2-[4-[[(3S,5S)-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamoyl]phenyl]-2-oxoethyl]pyrrolidine-1-carboxylate
• PubChem CID: 58038959
• Molecular Formula: C47H47F2N5O8S2
• Molecular Weight: 912.05 g/mol
• Exact Mass: 911.28
• IUPAC Name: tert-butyl (2S,4R)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]-4-[2-[4-[[(3S,5S)-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamoyl]phenyl]-2-oxoethyl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C[C@@H](CC(=O)c2ccc(C(=O)N[C@H]3C[C@@H](c4nc(C(=O)c5ccc(F)cc5)cs4)N(C(=O)OC(C)(C)C)C3)cc2)C[C@H]1c1nc(C(=O)c2ccc(F)cc2)cs1
• InChI: InChI=1S/C47H47F2N5O8S2/c1-46(2,3)61-44(59)53-22-26(19-36(53)42-51-34(24-63-42)39(56)28-11-15-31(48)16-12-28)20-38(55)27-7-9-30(10-8-27)41(58)50-33-21-37(54(23-33)45(60)62-47(4,5)6)43-52-35(25-64-43)40(57)29-13-17-32(49)18-14-29/h7-18,24-26,33,36-37H,19-23H2,1-6H3,(H,50,58)/t26-,33+,36+,37+/m1/s1
• InChIKey: TYPKALUNKQIGOR-ZBDYTXHJSA-N
• XLogP: 9.39
• TPSA: 165.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	912.05
LogP ≤ 5	9.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]-4-[2-[4-[[(3S,5S)-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamoyl]phenyl]-2-oxoethyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,4R)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]-4-[2-[4-[[(3S,5S)-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamoyl]phenyl]-2-oxoethyl]pyrrolidine-1-carboxylate (CID 58038959) is tert-butyl (2S,4R)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]-4-[2-[4-[[(3S,5S)-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamoyl]phenyl]-2-oxoethyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,4R)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]-4-[2-[4-[[(3S,5S)-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamoyl]phenyl]-2-oxoethyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,4R)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]-4-[2-[4-[[(3S,5S)-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamoyl]phenyl]-2-oxoethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](CC(=O)c2ccc(C(=O)N[C@H]3C[C@@H](c4nc(C(=O)c5ccc(F)cc5)cs4)N(C(=O)OC(C)(C)C)C3)cc2)C[C@H]1c1nc(C(=O)c2ccc(F)cc2)cs1.

What is the InChIKey of tert-butyl (2S,4R)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]-4-[2-[4-[[(3S,5S)-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamoyl]phenyl]-2-oxoethyl]pyrrolidine-1-carboxylate?

The InChIKey is TYPKALUNKQIGOR-ZBDYTXHJSA-N. The full InChI is InChI=1S/C47H47F2N5O8S2/c1-46(2,3)61-44(59)53-22-26(19-36(53)42-51-34(24-63-42)39(56)28-11-15-31(48)16-12-28)20-38(55)27-7-9-30(10-8-27)41(58)50-33-21-37(54(23-33)45(60)62-47(4,5)6)43-52-35(25-64-43)40(57)29-13-17-32(49)18-14-29/h7-18,24-26,33,36-37H,19-23H2,1-6H3,(H,50,58)/t26-,33+,36+,37+/m1/s1.

What are the key properties of tert-butyl (2S,4R)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]-4-[2-[4-[[(3S,5S)-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamoyl]phenyl]-2-oxoethyl]pyrrolidine-1-carboxylate?

tert-butyl (2S,4R)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]-4-[2-[4-[[(3S,5S)-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamoyl]phenyl]-2-oxoethyl]pyrrolidine-1-carboxylate has a molecular weight of 912.05 g/mol, XLogP of 9.39, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4R)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]-4-[2-[4-[[(3S,5S)-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamoyl]phenyl]-2-oxoethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58038959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).