tert-butyl (2R)-4-benzyl-2-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-[[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzoyl]amino]propyl]piperazine-1-carboxylate;tert-butyl (2R)-2-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-[[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzoyl]amino]propyl]piperazine-1-carboxylate

C73H94F4N8O12 — CID 160694572

About tert-butyl (2R)-4-benzyl-2-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-[[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzoyl]amino]propyl]piperazine-1-carboxylate;tert-butyl (2R)-2-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-[[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzoyl]amino]propyl]piperazine-1-carboxylate

tert-butyl (2R)-4-benzyl-2-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-[[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzoyl]amino]propyl]piperazine-1-carboxylate;tert-butyl (2R)-2-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-[[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzoyl]amino]propyl]piperazine-1-carboxylate (PubChem CID 160694572) has the molecular formula C73H94F4N8O12 and a molecular weight of 1351.59 g/mol. Its IUPAC name is tert-butyl (2R)-4-benzyl-2-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-[[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzoyl]amino]propyl]piperazine-1-carboxylate;tert-butyl (2R)-2-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-[[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzoyl]amino]propyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R)-4-benzyl-2-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-[[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzoyl]amino]propyl]piperazine-1-carboxylate;tert-butyl (2R)-2-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-[[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzoyl]amino]propyl]piperazine-1-carboxylate
• PubChem CID: 160694572
• Molecular Formula: C73H94F4N8O12
• Molecular Weight: 1351.59 g/mol
• Exact Mass: 1350.69
• IUPAC Name: tert-butyl (2R)-4-benzyl-2-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-[[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzoyl]amino]propyl]piperazine-1-carboxylate;tert-butyl (2R)-2-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-[[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzoyl]amino]propyl]piperazine-1-carboxylate
• SMILES: COC[C@H]1CCCN1C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(Cc3ccccc3)CCN2C(=O)OC(C)(C)C)c1.COC[C@H]1CCCN1C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CNCCN2C(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C40H50F2N4O6.C33H44F2N4O6/c1-26-16-29(21-30(17-26)38(49)45-13-9-12-33(45)25-51-5)37(48)43-34(20-28-18-31(41)22-32(42)19-28)36(47)35-24-44(23-27-10-7-6-8-11-27)14-15-46(35)39(50)52-40(2,3)4;1-20-11-22(16-23(12-20)31(42)38-9-6-7-26(38)19-44-5)30(41)37-27(15-21-13-24(34)17-25(35)14-21)29(40)28-18-36-8-10-39(28)32(43)45-33(2,3)4/h6-8,10-11,16-19,21-22,33-36,47H,9,12-15,20,23-25H2,1-5H3,(H,43,48);11-14,16-17,26-29,36,40H,6-10,15,18-19H2,1-5H3,(H,37,41)/t33-,34+,35-,36+;26-,27+,28-,29+/m11/s1
• InChIKey: RPVIQDZDWMOASX-YQVOJQQRSA-N
• XLogP: 8.78
• TPSA: 232.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1351.59
LogP ≤ 5	8.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-benzyl-2-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-[[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzoyl]amino]propyl]piperazine-1-carboxylate;tert-butyl (2R)-2-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-[[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzoyl]amino]propyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl (2R)-4-benzyl-2-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-[[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzoyl]amino]propyl]piperazine-1-carboxylate;tert-butyl (2R)-2-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-[[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzoyl]amino]propyl]piperazine-1-carboxylate (CID 160694572) is tert-butyl (2R)-4-benzyl-2-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-[[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzoyl]amino]propyl]piperazine-1-carboxylate;tert-butyl (2R)-2-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-[[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzoyl]amino]propyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R)-4-benzyl-2-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-[[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzoyl]amino]propyl]piperazine-1-carboxylate;tert-butyl (2R)-2-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-[[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzoyl]amino]propyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2R)-4-benzyl-2-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-[[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzoyl]amino]propyl]piperazine-1-carboxylate;tert-butyl (2R)-2-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-[[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzoyl]amino]propyl]piperazine-1-carboxylate is COC[C@H]1CCCN1C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(Cc3ccccc3)CCN2C(=O)OC(C)(C)C)c1.COC[C@H]1CCCN1C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CNCCN2C(=O)OC(C)(C)C)c1.

What is the InChIKey of tert-butyl (2R)-4-benzyl-2-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-[[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzoyl]amino]propyl]piperazine-1-carboxylate;tert-butyl (2R)-2-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-[[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzoyl]amino]propyl]piperazine-1-carboxylate?

The InChIKey is RPVIQDZDWMOASX-YQVOJQQRSA-N. The full InChI is InChI=1S/C40H50F2N4O6.C33H44F2N4O6/c1-26-16-29(21-30(17-26)38(49)45-13-9-12-33(45)25-51-5)37(48)43-34(20-28-18-31(41)22-32(42)19-28)36(47)35-24-44(23-27-10-7-6-8-11-27)14-15-46(35)39(50)52-40(2,3)4;1-20-11-22(16-23(12-20)31(42)38-9-6-7-26(38)19-44-5)30(41)37-27(15-21-13-24(34)17-25(35)14-21)29(40)28-18-36-8-10-39(28)32(43)45-33(2,3)4/h6-8,10-11,16-19,21-22,33-36,47H,9,12-15,20,23-25H2,1-5H3,(H,43,48);11-14,16-17,26-29,36,40H,6-10,15,18-19H2,1-5H3,(H,37,41)/t33-,34+,35-,36+;26-,27+,28-,29+/m11/s1.

What are the key properties of tert-butyl (2R)-4-benzyl-2-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-[[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzoyl]amino]propyl]piperazine-1-carboxylate;tert-butyl (2R)-2-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-[[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzoyl]amino]propyl]piperazine-1-carboxylate?

tert-butyl (2R)-4-benzyl-2-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-[[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzoyl]amino]propyl]piperazine-1-carboxylate;tert-butyl (2R)-2-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-[[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzoyl]amino]propyl]piperazine-1-carboxylate has a molecular weight of 1351.59 g/mol, XLogP of 8.78, 20 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-4-benzyl-2-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-[[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzoyl]amino]propyl]piperazine-1-carboxylate;tert-butyl (2R)-2-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-[[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzoyl]amino]propyl]piperazine-1-carboxylate is sourced from PubChem (CID 160694572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).