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

C75H96F4N6O12 — CID 162030440

IUPACtert-butyl (2R)-4-benzyl-2-[(1S,2R)-2-[(3,5-difluorophenyl)methyl]-1-hydroxy-4-[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylphenyl]-4-oxobutyl]piperazine-1-carboxylate;tert-butyl (2R)-2-[(1S,2R)-2-[(3,5-difluorophenyl)methyl]-1-hydroxy-4-[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylphenyl]-4-oxobutyl]piperazine-1-carboxylate
SMILESCOC[C@H]1CCCN1C(=O)c1cc(C)cc(C(=O)C[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)C[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CNCCN2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C41H51F2N3O6.C34H45F2N3O6/c1-27-16-30(21-32(17-27)39(49)45-13-9-12-35(45)26-51-5)37(47)22-31(18-29-19-33(42)23-34(43)20-29)38(48)36-25-44(24-28-10-7-6-8-11-28)14-15-46(36)40(50)52-41(2,3)4;1-21-11-23(16-25(12-21)32(42)38-9-6-7-28(38)20-44-5)30(40)17-24(13-22-14-26(35)18-27(36)15-22)31(41)29-19-37-8-10-39(29)33(43)45-34(2,3)4/h6-8,10-11,16-17,19-21,23,31,35-36,38,48H,9,12-15,18,22,24-26H2,1-5H3;11-12,14-16,18,24,28-29,31,37,41H,6-10,13,17,19-20H2,1-5H3/t31-,35-,36-,38+;24-,28-,29-,31+/m11/s1
InChIKeyYVYIRHJCYIBELP-ZHMQRSKUSA-N
MW1349.61 g/mol
LogP10.96
Rot. Bonds22

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

tert-butyl (2R)-4-benzyl-2-[(1S,2R)-2-[(3,5-difluorophenyl)methyl]-1-hydroxy-4-[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylphenyl]-4-oxobutyl]piperazine-1-carboxylate;tert-butyl (2R)-2-[(1S,2R)-2-[(3,5-difluorophenyl)methyl]-1-hydroxy-4-[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylphenyl]-4-oxobutyl]piperazine-1-carboxylate (PubChem CID 162030440) has the molecular formula C75H96F4N6O12 and a molecular weight of 1349.61 g/mol. Its IUPAC name is tert-butyl (2R)-4-benzyl-2-[(1S,2R)-2-[(3,5-difluorophenyl)methyl]-1-hydroxy-4-[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylphenyl]-4-oxobutyl]piperazine-1-carboxylate;tert-butyl (2R)-2-[(1S,2R)-2-[(3,5-difluorophenyl)methyl]-1-hydroxy-4-[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylphenyl]-4-oxobutyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-4-benzyl-2-[(1S,2R)-2-[(3,5-difluorophenyl)methyl]-1-hydroxy-4-[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylphenyl]-4-oxobutyl]piperazine-1-carboxylate;tert-butyl (2R)-2-[(1S,2R)-2-[(3,5-difluorophenyl)methyl]-1-hydroxy-4-[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylphenyl]-4-oxobutyl]piperazine-1-carboxylate
PubChem CID162030440
Molecular FormulaC75H96F4N6O12
Molecular Weight1349.61 g/mol
Exact Mass1348.70
IUPAC Nametert-butyl (2R)-4-benzyl-2-[(1S,2R)-2-[(3,5-difluorophenyl)methyl]-1-hydroxy-4-[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylphenyl]-4-oxobutyl]piperazine-1-carboxylate;tert-butyl (2R)-2-[(1S,2R)-2-[(3,5-difluorophenyl)methyl]-1-hydroxy-4-[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylphenyl]-4-oxobutyl]piperazine-1-carboxylate
SMILESCOC[C@H]1CCCN1C(=O)c1cc(C)cc(C(=O)C[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)C[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CNCCN2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C41H51F2N3O6.C34H45F2N3O6/c1-27-16-30(21-32(17-27)39(49)45-13-9-12-35(45)26-51-5)37(47)22-31(18-29-19-33(42)23-34(43)20-29)38(48)36-25-44(24-28-10-7-6-8-11-28)14-15-46(36)40(50)52-41(2,3)4;1-21-11-23(16-25(12-21)32(42)38-9-6-7-28(38)20-44-5)30(40)17-24(13-22-14-26(35)18-27(36)15-22)31(41)29-19-37-8-10-39(29)33(43)45-34(2,3)4/h6-8,10-11,16-17,19-21,23,31,35-36,38,48H,9,12-15,18,22,24-26H2,1-5H3;11-12,14-16,18,24,28-29,31,37,41H,6-10,13,17,19-20H2,1-5H3/t31-,35-,36-,38+;24-,28-,29-,31+/m11/s1
InChIKeyYVYIRHJCYIBELP-ZHMQRSKUSA-N
XLogP10.96
TPSA208.03 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001349.61
LogP ≤ 510.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze tert-butyl (2R)-4-benzyl-2-[(1S,2R)-2-[(3,5-difluorophenyl)methyl]-1-hydroxy-4-[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylphenyl]-4-oxobutyl]piperazine-1-carboxylate;tert-butyl (2R)-2-[(1S,2R)-2-[(3,5-difluorophenyl)methyl]-1-hydroxy-4-[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylphenyl]-4-oxobutyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-benzyl-2-[(1S,2R)-2-[(3,5-difluorophenyl)methyl]-1-hydroxy-4-[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylphenyl]-4-oxobutyl]piperazine-1-carboxylate;tert-butyl (2R)-2-[(1S,2R)-2-[(3,5-difluorophenyl)methyl]-1-hydroxy-4-[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylphenyl]-4-oxobutyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-4-benzyl-2-[(1S,2R)-2-[(3,5-difluorophenyl)methyl]-1-hydroxy-4-[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylphenyl]-4-oxobutyl]piperazine-1-carboxylate;tert-butyl (2R)-2-[(1S,2R)-2-[(3,5-difluorophenyl)methyl]-1-hydroxy-4-[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylphenyl]-4-oxobutyl]piperazine-1-carboxylate (CID 162030440) is tert-butyl (2R)-4-benzyl-2-[(1S,2R)-2-[(3,5-difluorophenyl)methyl]-1-hydroxy-4-[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylphenyl]-4-oxobutyl]piperazine-1-carboxylate;tert-butyl (2R)-2-[(1S,2R)-2-[(3,5-difluorophenyl)methyl]-1-hydroxy-4-[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylphenyl]-4-oxobutyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-4-benzyl-2-[(1S,2R)-2-[(3,5-difluorophenyl)methyl]-1-hydroxy-4-[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylphenyl]-4-oxobutyl]piperazine-1-carboxylate;tert-butyl (2R)-2-[(1S,2R)-2-[(3,5-difluorophenyl)methyl]-1-hydroxy-4-[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylphenyl]-4-oxobutyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-4-benzyl-2-[(1S,2R)-2-[(3,5-difluorophenyl)methyl]-1-hydroxy-4-[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylphenyl]-4-oxobutyl]piperazine-1-carboxylate;tert-butyl (2R)-2-[(1S,2R)-2-[(3,5-difluorophenyl)methyl]-1-hydroxy-4-[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylphenyl]-4-oxobutyl]piperazine-1-carboxylate is COC[C@H]1CCCN1C(=O)c1cc(C)cc(C(=O)C[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)C[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,2R)-2-[(3,5-difluorophenyl)methyl]-1-hydroxy-4-[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylphenyl]-4-oxobutyl]piperazine-1-carboxylate;tert-butyl (2R)-2-[(1S,2R)-2-[(3,5-difluorophenyl)methyl]-1-hydroxy-4-[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylphenyl]-4-oxobutyl]piperazine-1-carboxylate?
The InChIKey is YVYIRHJCYIBELP-ZHMQRSKUSA-N. The full InChI is InChI=1S/C41H51F2N3O6.C34H45F2N3O6/c1-27-16-30(21-32(17-27)39(49)45-13-9-12-35(45)26-51-5)37(47)22-31(18-29-19-33(42)23-34(43)20-29)38(48)36-25-44(24-28-10-7-6-8-11-28)14-15-46(36)40(50)52-41(2,3)4;1-21-11-23(16-25(12-21)32(42)38-9-6-7-28(38)20-44-5)30(40)17-24(13-22-14-26(35)18-27(36)15-22)31(41)29-19-37-8-10-39(29)33(43)45-34(2,3)4/h6-8,10-11,16-17,19-21,23,31,35-36,38,48H,9,12-15,18,22,24-26H2,1-5H3;11-12,14-16,18,24,28-29,31,37,41H,6-10,13,17,19-20H2,1-5H3/t31-,35-,36-,38+;24-,28-,29-,31+/m11/s1.
What are the key properties of tert-butyl (2R)-4-benzyl-2-[(1S,2R)-2-[(3,5-difluorophenyl)methyl]-1-hydroxy-4-[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylphenyl]-4-oxobutyl]piperazine-1-carboxylate;tert-butyl (2R)-2-[(1S,2R)-2-[(3,5-difluorophenyl)methyl]-1-hydroxy-4-[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylphenyl]-4-oxobutyl]piperazine-1-carboxylate?
tert-butyl (2R)-4-benzyl-2-[(1S,2R)-2-[(3,5-difluorophenyl)methyl]-1-hydroxy-4-[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylphenyl]-4-oxobutyl]piperazine-1-carboxylate;tert-butyl (2R)-2-[(1S,2R)-2-[(3,5-difluorophenyl)methyl]-1-hydroxy-4-[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylphenyl]-4-oxobutyl]piperazine-1-carboxylate has a molecular weight of 1349.61 g/mol, XLogP of 10.96, 22 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-benzyl-2-[(1S,2R)-2-[(3,5-difluorophenyl)methyl]-1-hydroxy-4-[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylphenyl]-4-oxobutyl]piperazine-1-carboxylate;tert-butyl (2R)-2-[(1S,2R)-2-[(3,5-difluorophenyl)methyl]-1-hydroxy-4-[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylphenyl]-4-oxobutyl]piperazine-1-carboxylate is sourced from PubChem (CID 162030440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).