(2S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]-2-[2-(methylamino)ethylamino]propanamide;(2S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]-2-(pyridin-2-ylmethylamino)propanamide

C57H82F6N10O6 — CID 157367266

About (2S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]-2-[2-(methylamino)ethylamino]propanamide;(2S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]-2-(pyridin-2-ylmethylamino)propanamide

(2S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]-2-[2-(methylamino)ethylamino]propanamide;(2S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]-2-(pyridin-2-ylmethylamino)propanamide (PubChem CID 157367266) has the molecular formula C57H82F6N10O6 and a molecular weight of 1117.33 g/mol. Its IUPAC name is (2S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]-2-[2-(methylamino)ethylamino]propanamide;(2S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]-2-(pyridin-2-ylmethylamino)propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]-2-[2-(methylamino)ethylamino]propanamide;(2S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]-2-(pyridin-2-ylmethylamino)propanamide
• PubChem CID: 157367266
• Molecular Formula: C57H82F6N10O6
• Molecular Weight: 1117.33 g/mol
• Exact Mass: 1116.63
• IUPAC Name: (2S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]-2-[2-(methylamino)ethylamino]propanamide;(2S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]-2-(pyridin-2-ylmethylamino)propanamide
• SMILES: CNCCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)C(F)(F)F)C(C)(C)C.C[C@H](NCc1ccccn1)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)C(F)(F)F)C(C)(C)C
• InChI: InChI=1S/C30H40F3N5O3.C27H42F3N5O3/c1-21(35-19-23-13-8-9-16-34-23)26(39)36-25(29(2,3)4)27(40)38-17-10-14-24(38)20-37(28(41)30(31,32)33)18-15-22-11-6-5-7-12-22;1-19(32-15-14-31-5)23(36)33-22(26(2,3)4)24(37)35-16-9-12-21(35)18-34(25(38)27(28,29)30)17-13-20-10-7-6-8-11-20/h5-9,11-13,16,21,24-25,35H,10,14-15,17-20H2,1-4H3,(H,36,39);6-8,10-11,19,21-22,31-32H,9,12-18H2,1-5H3,(H,33,36)/t21-,24-,25+;19-,21-,22+/m00/s1
• InChIKey: BJIIEELCOIUKHU-YQGKAGLUSA-N
• XLogP: 6.05
• TPSA: 188.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1117.33
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]-2-[2-(methylamino)ethylamino]propanamide;(2S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]-2-(pyridin-2-ylmethylamino)propanamide?

The IUPAC name of (2S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]-2-[2-(methylamino)ethylamino]propanamide;(2S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]-2-(pyridin-2-ylmethylamino)propanamide (CID 157367266) is (2S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]-2-[2-(methylamino)ethylamino]propanamide;(2S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]-2-(pyridin-2-ylmethylamino)propanamide.

What is the SMILES notation for (2S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]-2-[2-(methylamino)ethylamino]propanamide;(2S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]-2-(pyridin-2-ylmethylamino)propanamide?

The canonical SMILES for (2S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]-2-[2-(methylamino)ethylamino]propanamide;(2S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]-2-(pyridin-2-ylmethylamino)propanamide is CNCCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)C(F)(F)F)C(C)(C)C.C[C@H](NCc1ccccn1)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)C(F)(F)F)C(C)(C)C.

What is the InChIKey of (2S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]-2-[2-(methylamino)ethylamino]propanamide;(2S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]-2-(pyridin-2-ylmethylamino)propanamide?

The InChIKey is BJIIEELCOIUKHU-YQGKAGLUSA-N. The full InChI is InChI=1S/C30H40F3N5O3.C27H42F3N5O3/c1-21(35-19-23-13-8-9-16-34-23)26(39)36-25(29(2,3)4)27(40)38-17-10-14-24(38)20-37(28(41)30(31,32)33)18-15-22-11-6-5-7-12-22;1-19(32-15-14-31-5)23(36)33-22(26(2,3)4)24(37)35-16-9-12-21(35)18-34(25(38)27(28,29)30)17-13-20-10-7-6-8-11-20/h5-9,11-13,16,21,24-25,35H,10,14-15,17-20H2,1-4H3,(H,36,39);6-8,10-11,19,21-22,31-32H,9,12-18H2,1-5H3,(H,33,36)/t21-,24-,25+;19-,21-,22+/m00/s1.

What are the key properties of (2S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]-2-[2-(methylamino)ethylamino]propanamide;(2S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]-2-(pyridin-2-ylmethylamino)propanamide?

(2S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]-2-[2-(methylamino)ethylamino]propanamide;(2S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]-2-(pyridin-2-ylmethylamino)propanamide has a molecular weight of 1117.33 g/mol, XLogP of 6.05, 23 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]-2-[2-(methylamino)ethylamino]propanamide;(2S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]-2-(pyridin-2-ylmethylamino)propanamide is sourced from PubChem (CID 157367266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).