tert-butyl N-[[(3S,5S)-1-benzyl-5-[[[3,5-bis(4-fluorophenyl)benzoyl]amino]methyl]pyrrolidin-3-yl]methyl]carbamate

C37H39F2N3O3 — CID 142426192

About tert-butyl N-[[(3S,5S)-1-benzyl-5-[[[3,5-bis(4-fluorophenyl)benzoyl]amino]methyl]pyrrolidin-3-yl]methyl]carbamate

tert-butyl N-[[(3S,5S)-1-benzyl-5-[[[3,5-bis(4-fluorophenyl)benzoyl]amino]methyl]pyrrolidin-3-yl]methyl]carbamate (PubChem CID 142426192) has the molecular formula C37H39F2N3O3 and a molecular weight of 611.73 g/mol. Its IUPAC name is tert-butyl N-[[(3S,5S)-1-benzyl-5-[[[3,5-bis(4-fluorophenyl)benzoyl]amino]methyl]pyrrolidin-3-yl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[(3S,5S)-1-benzyl-5-[[[3,5-bis(4-fluorophenyl)benzoyl]amino]methyl]pyrrolidin-3-yl]methyl]carbamate
• PubChem CID: 142426192
• Molecular Formula: C37H39F2N3O3
• Molecular Weight: 611.73 g/mol
• Exact Mass: 611.30
• IUPAC Name: tert-butyl N-[[(3S,5S)-1-benzyl-5-[[[3,5-bis(4-fluorophenyl)benzoyl]amino]methyl]pyrrolidin-3-yl]methyl]carbamate
• SMILES: CC(C)(C)OC(=O)NC[C@@H]1C[C@@H](CNC(=O)c2cc(-c3ccc(F)cc3)cc(-c3ccc(F)cc3)c2)N(Cc2ccccc2)C1
• InChI: InChI=1S/C37H39F2N3O3/c1-37(2,3)45-36(44)41-21-26-17-34(42(24-26)23-25-7-5-4-6-8-25)22-40-35(43)31-19-29(27-9-13-32(38)14-10-27)18-30(20-31)28-11-15-33(39)16-12-28/h4-16,18-20,26,34H,17,21-24H2,1-3H3,(H,40,43)(H,41,44)/t26-,34-/m0/s1
• InChIKey: JXKMROMPWUGTLR-JKFCTSDTSA-N
• XLogP: 7.44
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.73
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(3S,5S)-1-benzyl-5-[[[3,5-bis(4-fluorophenyl)benzoyl]amino]methyl]pyrrolidin-3-yl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[(3S,5S)-1-benzyl-5-[[[3,5-bis(4-fluorophenyl)benzoyl]amino]methyl]pyrrolidin-3-yl]methyl]carbamate (CID 142426192) is tert-butyl N-[[(3S,5S)-1-benzyl-5-[[[3,5-bis(4-fluorophenyl)benzoyl]amino]methyl]pyrrolidin-3-yl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[(3S,5S)-1-benzyl-5-[[[3,5-bis(4-fluorophenyl)benzoyl]amino]methyl]pyrrolidin-3-yl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[(3S,5S)-1-benzyl-5-[[[3,5-bis(4-fluorophenyl)benzoyl]amino]methyl]pyrrolidin-3-yl]methyl]carbamate is CC(C)(C)OC(=O)NC[C@@H]1C[C@@H](CNC(=O)c2cc(-c3ccc(F)cc3)cc(-c3ccc(F)cc3)c2)N(Cc2ccccc2)C1.

What is the InChIKey of tert-butyl N-[[(3S,5S)-1-benzyl-5-[[[3,5-bis(4-fluorophenyl)benzoyl]amino]methyl]pyrrolidin-3-yl]methyl]carbamate?

The InChIKey is JXKMROMPWUGTLR-JKFCTSDTSA-N. The full InChI is InChI=1S/C37H39F2N3O3/c1-37(2,3)45-36(44)41-21-26-17-34(42(24-26)23-25-7-5-4-6-8-25)22-40-35(43)31-19-29(27-9-13-32(38)14-10-27)18-30(20-31)28-11-15-33(39)16-12-28/h4-16,18-20,26,34H,17,21-24H2,1-3H3,(H,40,43)(H,41,44)/t26-,34-/m0/s1.

What are the key properties of tert-butyl N-[[(3S,5S)-1-benzyl-5-[[[3,5-bis(4-fluorophenyl)benzoyl]amino]methyl]pyrrolidin-3-yl]methyl]carbamate?

tert-butyl N-[[(3S,5S)-1-benzyl-5-[[[3,5-bis(4-fluorophenyl)benzoyl]amino]methyl]pyrrolidin-3-yl]methyl]carbamate has a molecular weight of 611.73 g/mol, XLogP of 7.44, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[(3S,5S)-1-benzyl-5-[[[3,5-bis(4-fluorophenyl)benzoyl]amino]methyl]pyrrolidin-3-yl]methyl]carbamate is sourced from PubChem (CID 142426192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).