tert-butyl N-[(2S)-4-amino-1-[[1-benzyl-4-(benzylcarbamoyl)piperidin-4-yl]-[(4-fluorophenyl)methyl]amino]-1,4-dioxobutan-2-yl]carbamate

C36H44FN5O5 — CID 162653172

About tert-butyl N-[(2S)-4-amino-1-[[1-benzyl-4-(benzylcarbamoyl)piperidin-4-yl]-[(4-fluorophenyl)methyl]amino]-1,4-dioxobutan-2-yl]carbamate

tert-butyl N-[(2S)-4-amino-1-[[1-benzyl-4-(benzylcarbamoyl)piperidin-4-yl]-[(4-fluorophenyl)methyl]amino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 162653172) has the molecular formula C36H44FN5O5 and a molecular weight of 645.78 g/mol. Its IUPAC name is tert-butyl N-[(2S)-4-amino-1-[[1-benzyl-4-(benzylcarbamoyl)piperidin-4-yl]-[(4-fluorophenyl)methyl]amino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-4-amino-1-[[1-benzyl-4-(benzylcarbamoyl)piperidin-4-yl]-[(4-fluorophenyl)methyl]amino]-1,4-dioxobutan-2-yl]carbamate
• PubChem CID: 162653172
• Molecular Formula: C36H44FN5O5
• Molecular Weight: 645.78 g/mol
• Exact Mass: 645.33
• IUPAC Name: tert-butyl N-[(2S)-4-amino-1-[[1-benzyl-4-(benzylcarbamoyl)piperidin-4-yl]-[(4-fluorophenyl)methyl]amino]-1,4-dioxobutan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@@H](CC(N)=O)C(=O)N(Cc1ccc(F)cc1)C1(C(=O)NCc2ccccc2)CCN(Cc2ccccc2)CC1
• InChI: InChI=1S/C36H44FN5O5/c1-35(2,3)47-34(46)40-30(22-31(38)43)32(44)42(25-28-14-16-29(37)17-15-28)36(33(45)39-23-26-10-6-4-7-11-26)18-20-41(21-19-36)24-27-12-8-5-9-13-27/h4-17,30H,18-25H2,1-3H3,(H2,38,43)(H,39,45)(H,40,46)/t30-/m0/s1
• InChIKey: UMCBPLXZTWVEQE-PMERELPUSA-N
• XLogP: 4.27
• TPSA: 134.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.78
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-4-amino-1-[[1-benzyl-4-(benzylcarbamoyl)piperidin-4-yl]-[(4-fluorophenyl)methyl]amino]-1,4-dioxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-4-amino-1-[[1-benzyl-4-(benzylcarbamoyl)piperidin-4-yl]-[(4-fluorophenyl)methyl]amino]-1,4-dioxobutan-2-yl]carbamate (CID 162653172) is tert-butyl N-[(2S)-4-amino-1-[[1-benzyl-4-(benzylcarbamoyl)piperidin-4-yl]-[(4-fluorophenyl)methyl]amino]-1,4-dioxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-4-amino-1-[[1-benzyl-4-(benzylcarbamoyl)piperidin-4-yl]-[(4-fluorophenyl)methyl]amino]-1,4-dioxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-4-amino-1-[[1-benzyl-4-(benzylcarbamoyl)piperidin-4-yl]-[(4-fluorophenyl)methyl]amino]-1,4-dioxobutan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CC(N)=O)C(=O)N(Cc1ccc(F)cc1)C1(C(=O)NCc2ccccc2)CCN(Cc2ccccc2)CC1.

What is the InChIKey of tert-butyl N-[(2S)-4-amino-1-[[1-benzyl-4-(benzylcarbamoyl)piperidin-4-yl]-[(4-fluorophenyl)methyl]amino]-1,4-dioxobutan-2-yl]carbamate?

The InChIKey is UMCBPLXZTWVEQE-PMERELPUSA-N. The full InChI is InChI=1S/C36H44FN5O5/c1-35(2,3)47-34(46)40-30(22-31(38)43)32(44)42(25-28-14-16-29(37)17-15-28)36(33(45)39-23-26-10-6-4-7-11-26)18-20-41(21-19-36)24-27-12-8-5-9-13-27/h4-17,30H,18-25H2,1-3H3,(H2,38,43)(H,39,45)(H,40,46)/t30-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-4-amino-1-[[1-benzyl-4-(benzylcarbamoyl)piperidin-4-yl]-[(4-fluorophenyl)methyl]amino]-1,4-dioxobutan-2-yl]carbamate?

tert-butyl N-[(2S)-4-amino-1-[[1-benzyl-4-(benzylcarbamoyl)piperidin-4-yl]-[(4-fluorophenyl)methyl]amino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 645.78 g/mol, XLogP of 4.27, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-4-amino-1-[[1-benzyl-4-(benzylcarbamoyl)piperidin-4-yl]-[(4-fluorophenyl)methyl]amino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 162653172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).