(2S)-2-(methylamino)-N-[1-oxo-5-(phenylcarbamoylamino)-1-[2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]pentan-2-yl]propanamide

C31H41F3N6O4 — CID 143330192

About (2S)-2-(methylamino)-N-[1-oxo-5-(phenylcarbamoylamino)-1-[2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]pentan-2-yl]propanamide

(2S)-2-(methylamino)-N-[1-oxo-5-(phenylcarbamoylamino)-1-[2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]pentan-2-yl]propanamide (PubChem CID 143330192) has the molecular formula C31H41F3N6O4 and a molecular weight of 618.70 g/mol. Its IUPAC name is (2S)-2-(methylamino)-N-[1-oxo-5-(phenylcarbamoylamino)-1-[2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]pentan-2-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-(methylamino)-N-[1-oxo-5-(phenylcarbamoylamino)-1-[2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]pentan-2-yl]propanamide
• PubChem CID: 143330192
• Molecular Formula: C31H41F3N6O4
• Molecular Weight: 618.70 g/mol
• Exact Mass: 618.31
• IUPAC Name: (2S)-2-(methylamino)-N-[1-oxo-5-(phenylcarbamoylamino)-1-[2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]pentan-2-yl]propanamide
• SMILES: CN[C@@H](C)C(=O)NC(CCCNC(=O)Nc1ccccc1)C(=O)N1CCCC1CN(CCc1ccccc1)C(=O)C(F)(F)F
• InChI: InChI=1S/C31H41F3N6O4/c1-22(35-2)27(41)38-26(16-9-18-36-30(44)37-24-13-7-4-8-14-24)28(42)40-19-10-15-25(40)21-39(29(43)31(32,33)34)20-17-23-11-5-3-6-12-23/h3-8,11-14,22,25-26,35H,9-10,15-21H2,1-2H3,(H,38,41)(H2,36,37,44)/t22-,25?,26?/m0/s1
• InChIKey: ZEUHSUMSVXYCQF-OIEGUCRUSA-N
• XLogP: 3.31
• TPSA: 122.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.70
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methylamino)-N-[1-oxo-5-(phenylcarbamoylamino)-1-[2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]pentan-2-yl]propanamide?

The IUPAC name of (2S)-2-(methylamino)-N-[1-oxo-5-(phenylcarbamoylamino)-1-[2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]pentan-2-yl]propanamide (CID 143330192) is (2S)-2-(methylamino)-N-[1-oxo-5-(phenylcarbamoylamino)-1-[2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]pentan-2-yl]propanamide.

What is the SMILES notation for (2S)-2-(methylamino)-N-[1-oxo-5-(phenylcarbamoylamino)-1-[2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]pentan-2-yl]propanamide?

The canonical SMILES for (2S)-2-(methylamino)-N-[1-oxo-5-(phenylcarbamoylamino)-1-[2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]pentan-2-yl]propanamide is CN[C@@H](C)C(=O)NC(CCCNC(=O)Nc1ccccc1)C(=O)N1CCCC1CN(CCc1ccccc1)C(=O)C(F)(F)F.

What is the InChIKey of (2S)-2-(methylamino)-N-[1-oxo-5-(phenylcarbamoylamino)-1-[2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]pentan-2-yl]propanamide?

The InChIKey is ZEUHSUMSVXYCQF-OIEGUCRUSA-N. The full InChI is InChI=1S/C31H41F3N6O4/c1-22(35-2)27(41)38-26(16-9-18-36-30(44)37-24-13-7-4-8-14-24)28(42)40-19-10-15-25(40)21-39(29(43)31(32,33)34)20-17-23-11-5-3-6-12-23/h3-8,11-14,22,25-26,35H,9-10,15-21H2,1-2H3,(H,38,41)(H2,36,37,44)/t22-,25?,26?/m0/s1.

What are the key properties of (2S)-2-(methylamino)-N-[1-oxo-5-(phenylcarbamoylamino)-1-[2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]pentan-2-yl]propanamide?

(2S)-2-(methylamino)-N-[1-oxo-5-(phenylcarbamoylamino)-1-[2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]pentan-2-yl]propanamide has a molecular weight of 618.70 g/mol, XLogP of 3.31, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(methylamino)-N-[1-oxo-5-(phenylcarbamoylamino)-1-[2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]pentan-2-yl]propanamide is sourced from PubChem (CID 143330192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).