tert-butyl N-[2-[(5S)-1-benzyl-5-[[[3,5-bis(4-fluorophenyl)benzoyl]amino]methyl]pyrrolidin-3-yl]propan-2-yl]carbamate

C39H43F2N3O3 — CID 154031831

About tert-butyl N-[2-[(5S)-1-benzyl-5-[[[3,5-bis(4-fluorophenyl)benzoyl]amino]methyl]pyrrolidin-3-yl]propan-2-yl]carbamate

tert-butyl N-[2-[(5S)-1-benzyl-5-[[[3,5-bis(4-fluorophenyl)benzoyl]amino]methyl]pyrrolidin-3-yl]propan-2-yl]carbamate (PubChem CID 154031831) has the molecular formula C39H43F2N3O3 and a molecular weight of 639.79 g/mol. Its IUPAC name is tert-butyl N-[2-[(5S)-1-benzyl-5-[[[3,5-bis(4-fluorophenyl)benzoyl]amino]methyl]pyrrolidin-3-yl]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[(5S)-1-benzyl-5-[[[3,5-bis(4-fluorophenyl)benzoyl]amino]methyl]pyrrolidin-3-yl]propan-2-yl]carbamate
• PubChem CID: 154031831
• Molecular Formula: C39H43F2N3O3
• Molecular Weight: 639.79 g/mol
• Exact Mass: 639.33
• IUPAC Name: tert-butyl N-[2-[(5S)-1-benzyl-5-[[[3,5-bis(4-fluorophenyl)benzoyl]amino]methyl]pyrrolidin-3-yl]propan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC(C)(C)C1C[C@@H](CNC(=O)c2cc(-c3ccc(F)cc3)cc(-c3ccc(F)cc3)c2)N(Cc2ccccc2)C1
• InChI: InChI=1S/C39H43F2N3O3/c1-38(2,3)47-37(46)43-39(4,5)32-22-35(44(25-32)24-26-9-7-6-8-10-26)23-42-36(45)31-20-29(27-11-15-33(40)16-12-27)19-30(21-31)28-13-17-34(41)18-14-28/h6-21,32,35H,22-25H2,1-5H3,(H,42,45)(H,43,46)/t32?,35-/m0/s1
• InChIKey: ZXWXWAHYHFUFDU-JXTSYGIPSA-N
• XLogP: 8.22
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.79
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(5S)-1-benzyl-5-[[[3,5-bis(4-fluorophenyl)benzoyl]amino]methyl]pyrrolidin-3-yl]propan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[2-[(5S)-1-benzyl-5-[[[3,5-bis(4-fluorophenyl)benzoyl]amino]methyl]pyrrolidin-3-yl]propan-2-yl]carbamate (CID 154031831) is tert-butyl N-[2-[(5S)-1-benzyl-5-[[[3,5-bis(4-fluorophenyl)benzoyl]amino]methyl]pyrrolidin-3-yl]propan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[(5S)-1-benzyl-5-[[[3,5-bis(4-fluorophenyl)benzoyl]amino]methyl]pyrrolidin-3-yl]propan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[2-[(5S)-1-benzyl-5-[[[3,5-bis(4-fluorophenyl)benzoyl]amino]methyl]pyrrolidin-3-yl]propan-2-yl]carbamate is CC(C)(C)OC(=O)NC(C)(C)C1C[C@@H](CNC(=O)c2cc(-c3ccc(F)cc3)cc(-c3ccc(F)cc3)c2)N(Cc2ccccc2)C1.

What is the InChIKey of tert-butyl N-[2-[(5S)-1-benzyl-5-[[[3,5-bis(4-fluorophenyl)benzoyl]amino]methyl]pyrrolidin-3-yl]propan-2-yl]carbamate?

The InChIKey is ZXWXWAHYHFUFDU-JXTSYGIPSA-N. The full InChI is InChI=1S/C39H43F2N3O3/c1-38(2,3)47-37(46)43-39(4,5)32-22-35(44(25-32)24-26-9-7-6-8-10-26)23-42-36(45)31-20-29(27-11-15-33(40)16-12-27)19-30(21-31)28-13-17-34(41)18-14-28/h6-21,32,35H,22-25H2,1-5H3,(H,42,45)(H,43,46)/t32?,35-/m0/s1.

What are the key properties of tert-butyl N-[2-[(5S)-1-benzyl-5-[[[3,5-bis(4-fluorophenyl)benzoyl]amino]methyl]pyrrolidin-3-yl]propan-2-yl]carbamate?

tert-butyl N-[2-[(5S)-1-benzyl-5-[[[3,5-bis(4-fluorophenyl)benzoyl]amino]methyl]pyrrolidin-3-yl]propan-2-yl]carbamate has a molecular weight of 639.79 g/mol, XLogP of 8.22, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[(5S)-1-benzyl-5-[[[3,5-bis(4-fluorophenyl)benzoyl]amino]methyl]pyrrolidin-3-yl]propan-2-yl]carbamate is sourced from PubChem (CID 154031831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).