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

C38H41F2N3O3 — CID 156679239

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

tert-butyl N-[[(3S,5S)-1-benzyl-5-[[[3,5-bis(4-fluorophenyl)benzoyl]amino]methyl]pyrrolidin-3-yl]methyl]-N-methylcarbamate (PubChem CID 156679239) has the molecular formula C38H41F2N3O3 and a molecular weight of 625.76 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]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[(3S,5S)-1-benzyl-5-[[[3,5-bis(4-fluorophenyl)benzoyl]amino]methyl]pyrrolidin-3-yl]methyl]-N-methylcarbamate
• PubChem CID: 156679239
• Molecular Formula: C38H41F2N3O3
• Molecular Weight: 625.76 g/mol
• Exact Mass: 625.31
• IUPAC Name: tert-butyl N-[[(3S,5S)-1-benzyl-5-[[[3,5-bis(4-fluorophenyl)benzoyl]amino]methyl]pyrrolidin-3-yl]methyl]-N-methylcarbamate
• SMILES: CN(C[C@H]1C[C@@H](CNC(=O)c2cc(-c3ccc(F)cc3)cc(-c3ccc(F)cc3)c2)N(Cc2ccccc2)C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C38H41F2N3O3/c1-38(2,3)46-37(45)42(4)23-27-18-35(43(25-27)24-26-8-6-5-7-9-26)22-41-36(44)32-20-30(28-10-14-33(39)15-11-28)19-31(21-32)29-12-16-34(40)17-13-29/h5-17,19-21,27,35H,18,22-25H2,1-4H3,(H,41,44)/t27-,35+/m1/s1
• InChIKey: YIPJYXASTXWTKV-URNDWHGUSA-N
• XLogP: 7.79
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.76
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	1
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]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[[(3S,5S)-1-benzyl-5-[[[3,5-bis(4-fluorophenyl)benzoyl]amino]methyl]pyrrolidin-3-yl]methyl]-N-methylcarbamate (CID 156679239) is tert-butyl N-[[(3S,5S)-1-benzyl-5-[[[3,5-bis(4-fluorophenyl)benzoyl]amino]methyl]pyrrolidin-3-yl]methyl]-N-methylcarbamate.

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]-N-methylcarbamate?

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

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]-N-methylcarbamate?

The InChIKey is YIPJYXASTXWTKV-URNDWHGUSA-N. The full InChI is InChI=1S/C38H41F2N3O3/c1-38(2,3)46-37(45)42(4)23-27-18-35(43(25-27)24-26-8-6-5-7-9-26)22-41-36(44)32-20-30(28-10-14-33(39)15-11-28)19-31(21-32)29-12-16-34(40)17-13-29/h5-17,19-21,27,35H,18,22-25H2,1-4H3,(H,41,44)/t27-,35+/m1/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]-N-methylcarbamate?

tert-butyl N-[[(3S,5S)-1-benzyl-5-[[[3,5-bis(4-fluorophenyl)benzoyl]amino]methyl]pyrrolidin-3-yl]methyl]-N-methylcarbamate has a molecular weight of 625.76 g/mol, XLogP of 7.79, 9 rotatable bonds, 1 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]-N-methylcarbamate is sourced from PubChem (CID 156679239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).