methyl N-[(2S)-4-methyl-1-oxo-1-[[(3S)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]amino]pentan-2-yl]carbamate

C20H26F3N3O4 — CID 99785020

About methyl N-[(2S)-4-methyl-1-oxo-1-[[(3S)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]amino]pentan-2-yl]carbamate

methyl N-[(2S)-4-methyl-1-oxo-1-[[(3S)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]amino]pentan-2-yl]carbamate (PubChem CID 99785020) has the molecular formula C20H26F3N3O4 and a molecular weight of 429.44 g/mol. Its IUPAC name is methyl N-[(2S)-4-methyl-1-oxo-1-[[(3S)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]amino]pentan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-4-methyl-1-oxo-1-[[(3S)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]amino]pentan-2-yl]carbamate
• PubChem CID: 99785020
• Molecular Formula: C20H26F3N3O4
• Molecular Weight: 429.44 g/mol
• Exact Mass: 429.19
• IUPAC Name: methyl N-[(2S)-4-methyl-1-oxo-1-[[(3S)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]amino]pentan-2-yl]carbamate
• SMILES: COC(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1CC(=O)N(Cc2ccccc2C(F)(F)F)C1
• InChI: InChI=1S/C20H26F3N3O4/c1-12(2)8-16(25-19(29)30-3)18(28)24-14-9-17(27)26(11-14)10-13-6-4-5-7-15(13)20(21,22)23/h4-7,12,14,16H,8-11H2,1-3H3,(H,24,28)(H,25,29)/t14-,16-/m0/s1
• InChIKey: YCJCADYRKJCOOY-HOCLYGCPSA-N
• XLogP: 2.69
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.44
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-4-methyl-1-oxo-1-[[(3S)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]amino]pentan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-4-methyl-1-oxo-1-[[(3S)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]amino]pentan-2-yl]carbamate (CID 99785020) is methyl N-[(2S)-4-methyl-1-oxo-1-[[(3S)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]amino]pentan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-4-methyl-1-oxo-1-[[(3S)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]amino]pentan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-4-methyl-1-oxo-1-[[(3S)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]amino]pentan-2-yl]carbamate is COC(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1CC(=O)N(Cc2ccccc2C(F)(F)F)C1.

What is the InChIKey of methyl N-[(2S)-4-methyl-1-oxo-1-[[(3S)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]amino]pentan-2-yl]carbamate?

The InChIKey is YCJCADYRKJCOOY-HOCLYGCPSA-N. The full InChI is InChI=1S/C20H26F3N3O4/c1-12(2)8-16(25-19(29)30-3)18(28)24-14-9-17(27)26(11-14)10-13-6-4-5-7-15(13)20(21,22)23/h4-7,12,14,16H,8-11H2,1-3H3,(H,24,28)(H,25,29)/t14-,16-/m0/s1.

What are the key properties of methyl N-[(2S)-4-methyl-1-oxo-1-[[(3S)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]amino]pentan-2-yl]carbamate?

methyl N-[(2S)-4-methyl-1-oxo-1-[[(3S)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]amino]pentan-2-yl]carbamate has a molecular weight of 429.44 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-4-methyl-1-oxo-1-[[(3S)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]amino]pentan-2-yl]carbamate is sourced from PubChem (CID 99785020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).