tert-butyl (2S)-2-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-hydroxypropyl]-4-(4-methoxyphenyl)-3-oxopiperazine-1-carboxylate

C39H43F2N3O5 — CID 69015791

About tert-butyl (2S)-2-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-hydroxypropyl]-4-(4-methoxyphenyl)-3-oxopiperazine-1-carboxylate

tert-butyl (2S)-2-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-hydroxypropyl]-4-(4-methoxyphenyl)-3-oxopiperazine-1-carboxylate (PubChem CID 69015791) has the molecular formula C39H43F2N3O5 and a molecular weight of 671.79 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-hydroxypropyl]-4-(4-methoxyphenyl)-3-oxopiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-hydroxypropyl]-4-(4-methoxyphenyl)-3-oxopiperazine-1-carboxylate
• PubChem CID: 69015791
• Molecular Formula: C39H43F2N3O5
• Molecular Weight: 671.79 g/mol
• Exact Mass: 671.32
• IUPAC Name: tert-butyl (2S)-2-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-hydroxypropyl]-4-(4-methoxyphenyl)-3-oxopiperazine-1-carboxylate
• SMILES: COc1ccc(N2CCN(C(=O)OC(C)(C)C)[C@@H]([C@@H](O)[C@H](Cc3cc(F)cc(F)c3)N(Cc3ccccc3)Cc3ccccc3)C2=O)cc1
• InChI: InChI=1S/C39H43F2N3O5/c1-39(2,3)49-38(47)44-20-19-43(32-15-17-33(48-4)18-16-32)37(46)35(44)36(45)34(23-29-21-30(40)24-31(41)22-29)42(25-27-11-7-5-8-12-27)26-28-13-9-6-10-14-28/h5-18,21-22,24,34-36,45H,19-20,23,25-26H2,1-4H3/t34-,35-,36-/m0/s1
• InChIKey: IBEHQADCBFZIGT-KVBYWJEESA-N
• XLogP: 6.60
• TPSA: 82.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.79
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-hydroxypropyl]-4-(4-methoxyphenyl)-3-oxopiperazine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-hydroxypropyl]-4-(4-methoxyphenyl)-3-oxopiperazine-1-carboxylate (CID 69015791) is tert-butyl (2S)-2-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-hydroxypropyl]-4-(4-methoxyphenyl)-3-oxopiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-hydroxypropyl]-4-(4-methoxyphenyl)-3-oxopiperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-hydroxypropyl]-4-(4-methoxyphenyl)-3-oxopiperazine-1-carboxylate is COc1ccc(N2CCN(C(=O)OC(C)(C)C)[C@@H]([C@@H](O)[C@H](Cc3cc(F)cc(F)c3)N(Cc3ccccc3)Cc3ccccc3)C2=O)cc1.

What is the InChIKey of tert-butyl (2S)-2-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-hydroxypropyl]-4-(4-methoxyphenyl)-3-oxopiperazine-1-carboxylate?

The InChIKey is IBEHQADCBFZIGT-KVBYWJEESA-N. The full InChI is InChI=1S/C39H43F2N3O5/c1-39(2,3)49-38(47)44-20-19-43(32-15-17-33(48-4)18-16-32)37(46)35(44)36(45)34(23-29-21-30(40)24-31(41)22-29)42(25-27-11-7-5-8-12-27)26-28-13-9-6-10-14-28/h5-18,21-22,24,34-36,45H,19-20,23,25-26H2,1-4H3/t34-,35-,36-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-hydroxypropyl]-4-(4-methoxyphenyl)-3-oxopiperazine-1-carboxylate?

tert-butyl (2S)-2-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-hydroxypropyl]-4-(4-methoxyphenyl)-3-oxopiperazine-1-carboxylate has a molecular weight of 671.79 g/mol, XLogP of 6.60, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-hydroxypropyl]-4-(4-methoxyphenyl)-3-oxopiperazine-1-carboxylate is sourced from PubChem (CID 69015791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).