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

C39H39F6N3O3 — CID 142426203

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

tert-butyl N-[[(3R,5S)-1-benzyl-5-[[[3,5-bis[4-(trifluoromethyl)phenyl]benzoyl]amino]methyl]pyrrolidin-3-yl]methyl]carbamate (PubChem CID 142426203) has the molecular formula C39H39F6N3O3 and a molecular weight of 711.75 g/mol. Its IUPAC name is tert-butyl N-[[(3R,5S)-1-benzyl-5-[[[3,5-bis[4-(trifluoromethyl)phenyl]benzoyl]amino]methyl]pyrrolidin-3-yl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[(3R,5S)-1-benzyl-5-[[[3,5-bis[4-(trifluoromethyl)phenyl]benzoyl]amino]methyl]pyrrolidin-3-yl]methyl]carbamate
• PubChem CID: 142426203
• Molecular Formula: C39H39F6N3O3
• Molecular Weight: 711.75 g/mol
• Exact Mass: 711.29
• IUPAC Name: tert-butyl N-[[(3R,5S)-1-benzyl-5-[[[3,5-bis[4-(trifluoromethyl)phenyl]benzoyl]amino]methyl]pyrrolidin-3-yl]methyl]carbamate
• SMILES: CC(C)(C)OC(=O)NC[C@H]1C[C@@H](CNC(=O)c2cc(-c3ccc(C(F)(F)F)cc3)cc(-c3ccc(C(F)(F)F)cc3)c2)N(Cc2ccccc2)C1
• InChI: InChI=1S/C39H39F6N3O3/c1-37(2,3)51-36(50)47-21-26-17-34(48(24-26)23-25-7-5-4-6-8-25)22-46-35(49)31-19-29(27-9-13-32(14-10-27)38(40,41)42)18-30(20-31)28-11-15-33(16-12-28)39(43,44)45/h4-16,18-20,26,34H,17,21-24H2,1-3H3,(H,46,49)(H,47,50)/t26-,34+/m1/s1
• InChIKey: JAEPLMPDLRCFEH-SFRLIIPVSA-N
• XLogP: 9.20
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.75
LogP ≤ 5	9.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[[(3R,5S)-1-benzyl-5-[[[3,5-bis[4-(trifluoromethyl)phenyl]benzoyl]amino]methyl]pyrrolidin-3-yl]methyl]carbamate (CID 142426203) is tert-butyl N-[[(3R,5S)-1-benzyl-5-[[[3,5-bis[4-(trifluoromethyl)phenyl]benzoyl]amino]methyl]pyrrolidin-3-yl]methyl]carbamate.

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

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

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

The InChIKey is JAEPLMPDLRCFEH-SFRLIIPVSA-N. The full InChI is InChI=1S/C39H39F6N3O3/c1-37(2,3)51-36(50)47-21-26-17-34(48(24-26)23-25-7-5-4-6-8-25)22-46-35(49)31-19-29(27-9-13-32(14-10-27)38(40,41)42)18-30(20-31)28-11-15-33(16-12-28)39(43,44)45/h4-16,18-20,26,34H,17,21-24H2,1-3H3,(H,46,49)(H,47,50)/t26-,34+/m1/s1.

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

tert-butyl N-[[(3R,5S)-1-benzyl-5-[[[3,5-bis[4-(trifluoromethyl)phenyl]benzoyl]amino]methyl]pyrrolidin-3-yl]methyl]carbamate has a molecular weight of 711.75 g/mol, XLogP of 9.20, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[(3R,5S)-1-benzyl-5-[[[3,5-bis[4-(trifluoromethyl)phenyl]benzoyl]amino]methyl]pyrrolidin-3-yl]methyl]carbamate is sourced from PubChem (CID 142426203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).