(2R)-2-amino-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-3-[4-(trifluoromethyl)phenyl]propanamide;(2R)-2-(diaminomethylideneamino)-N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-3-phenyl-N-(2-phenylethyl)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

C127H177F9N22O12 — CID 157183801

About (2R)-2-amino-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-3-[4-(trifluoromethyl)phenyl]propanamide;(2R)-2-(diaminomethylideneamino)-N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-3-phenyl-N-(2-phenylethyl)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

(2R)-2-amino-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-3-[4-(trifluoromethyl)phenyl]propanamide;(2R)-2-(diaminomethylideneamino)-N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-3-phenyl-N-(2-phenylethyl)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 157183801) has the molecular formula C127H177F9N22O12 and a molecular weight of 2374.94 g/mol. Its IUPAC name is (2R)-2-amino-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-3-[4-(trifluoromethyl)phenyl]propanamide;(2R)-2-(diaminomethylideneamino)-N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-3-phenyl-N-(2-phenylethyl)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.

Molecular Properties

• Compound Name: (2R)-2-amino-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-3-[4-(trifluoromethyl)phenyl]propanamide;(2R)-2-(diaminomethylideneamino)-N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-3-phenyl-N-(2-phenylethyl)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: 157183801
• Molecular Formula: C127H177F9N22O12
• Molecular Weight: 2374.94 g/mol
• Exact Mass: 2373.38
• IUPAC Name: (2R)-2-amino-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-3-[4-(trifluoromethyl)phenyl]propanamide;(2R)-2-(diaminomethylideneamino)-N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-3-phenyl-N-(2-phenylethyl)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
• 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.CN[C@@H](C)C(=O)N[C@@H](CCc1ccccc1)C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)[C@@H](Cc1ccccc1)N=C(N)N.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)[C@H](N)Cc1ccc(C(F)(F)F)cc1)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/C37H49N7O3.C33H46F3N5O3.C30H40F3N5O3.C27H42F3N5O3/c1-27(40-2)34(45)41-32(21-20-28-13-6-3-7-14-28)36(47)44-23-12-19-31(44)26-43(24-22-29-15-8-4-9-16-29)35(46)33(42-37(38)39)25-30-17-10-5-11-18-30;1-22(38-5)29(42)39-28(32(2,3)4)31(44)41-18-9-12-26(41)21-40(19-17-23-10-7-6-8-11-23)30(43)27(37)20-24-13-15-25(16-14-24)33(34,35)36;1-21(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/h3-11,13-18,27,31-33,40H,12,19-26H2,1-2H3,(H,41,45)(H4,38,39,42);6-8,10-11,13-16,22,26-28,38H,9,12,17-21,37H2,1-5H3,(H,39,42);5-9,11-13,16,21,24-25,35H,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)/t27-,31-,32-,33+;22-,26-,27+,28+;21-,24-,25+;19-,21-,22+/m0000/s1
• InChIKey: AOWJGNNOMPQZQL-LFBYXUNUSA-N
• XLogP: 12.49
• TPSA: 442.34 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 20
• Rotatable Bonds: 51
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2374.94
LogP ≤ 5	12.49
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-3-[4-(trifluoromethyl)phenyl]propanamide;(2R)-2-(diaminomethylideneamino)-N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-3-phenyl-N-(2-phenylethyl)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?

The IUPAC name of (2R)-2-amino-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-3-[4-(trifluoromethyl)phenyl]propanamide;(2R)-2-(diaminomethylideneamino)-N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-3-phenyl-N-(2-phenylethyl)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 (CID 157183801) is (2R)-2-amino-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-3-[4-(trifluoromethyl)phenyl]propanamide;(2R)-2-(diaminomethylideneamino)-N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-3-phenyl-N-(2-phenylethyl)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.

What is the SMILES notation for (2R)-2-amino-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-3-[4-(trifluoromethyl)phenyl]propanamide;(2R)-2-(diaminomethylideneamino)-N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-3-phenyl-N-(2-phenylethyl)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?

The canonical SMILES for (2R)-2-amino-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-3-[4-(trifluoromethyl)phenyl]propanamide;(2R)-2-(diaminomethylideneamino)-N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-3-phenyl-N-(2-phenylethyl)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 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.CN[C@@H](C)C(=O)N[C@@H](CCc1ccccc1)C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)[C@@H](Cc1ccccc1)N=C(N)N.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)[C@H](N)Cc1ccc(C(F)(F)F)cc1)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 (2R)-2-amino-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-3-[4-(trifluoromethyl)phenyl]propanamide;(2R)-2-(diaminomethylideneamino)-N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-3-phenyl-N-(2-phenylethyl)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?

The InChIKey is AOWJGNNOMPQZQL-LFBYXUNUSA-N. The full InChI is InChI=1S/C37H49N7O3.C33H46F3N5O3.C30H40F3N5O3.C27H42F3N5O3/c1-27(40-2)34(45)41-32(21-20-28-13-6-3-7-14-28)36(47)44-23-12-19-31(44)26-43(24-22-29-15-8-4-9-16-29)35(46)33(42-37(38)39)25-30-17-10-5-11-18-30;1-22(38-5)29(42)39-28(32(2,3)4)31(44)41-18-9-12-26(41)21-40(19-17-23-10-7-6-8-11-23)30(43)27(37)20-24-13-15-25(16-14-24)33(34,35)36;1-21(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/h3-11,13-18,27,31-33,40H,12,19-26H2,1-2H3,(H,41,45)(H4,38,39,42);6-8,10-11,13-16,22,26-28,38H,9,12,17-21,37H2,1-5H3,(H,39,42);5-9,11-13,16,21,24-25,35H,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)/t27-,31-,32-,33+;22-,26-,27+,28+;21-,24-,25+;19-,21-,22+/m0000/s1.

What are the key properties of (2R)-2-amino-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-3-[4-(trifluoromethyl)phenyl]propanamide;(2R)-2-(diaminomethylideneamino)-N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-3-phenyl-N-(2-phenylethyl)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?

(2R)-2-amino-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-3-[4-(trifluoromethyl)phenyl]propanamide;(2R)-2-(diaminomethylideneamino)-N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-3-phenyl-N-(2-phenylethyl)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 2374.94 g/mol, XLogP of 12.49, 51 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-3-[4-(trifluoromethyl)phenyl]propanamide;(2R)-2-(diaminomethylideneamino)-N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-3-phenyl-N-(2-phenylethyl)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 is sourced from PubChem (CID 157183801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).