(2S,4R)-1-[(2S)-5-amino-2-tert-butyl-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-5-[3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]propanoylamino]-2-tert-butyl-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;3-[3-[2-(2-amino-3-pyridinyl)-3-[4-(1-methylcyclobutyl)phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]propanoic acid

C111H123N19O11S2 — CID 159111433

About (2S,4R)-1-[(2S)-5-amino-2-tert-butyl-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-5-[3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]propanoylamino]-2-tert-butyl-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;3-[3-[2-(2-amino-3-pyridinyl)-3-[4-(1-methylcyclobutyl)phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]propanoic acid

(2S,4R)-1-[(2S)-5-amino-2-tert-butyl-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-5-[3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]propanoylamino]-2-tert-butyl-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;3-[3-[2-(2-amino-3-pyridinyl)-3-[4-(1-methylcyclobutyl)phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]propanoic acid (PubChem CID 159111433) has the molecular formula C111H123N19O11S2 and a molecular weight of 1963.46 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-5-amino-2-tert-butyl-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-5-[3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]propanoylamino]-2-tert-butyl-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;3-[3-[2-(2-amino-3-pyridinyl)-3-[4-(1-methylcyclobutyl)phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-5-amino-2-tert-butyl-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-5-[3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]propanoylamino]-2-tert-butyl-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;3-[3-[2-(2-amino-3-pyridinyl)-3-[4-(1-methylcyclobutyl)phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]propanoic acid
• PubChem CID: 159111433
• Molecular Formula: C111H123N19O11S2
• Molecular Weight: 1963.46 g/mol
• Exact Mass: 1961.91
• IUPAC Name: (2S,4R)-1-[(2S)-5-amino-2-tert-butyl-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-5-[3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]propanoylamino]-2-tert-butyl-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;3-[3-[2-(2-amino-3-pyridinyl)-3-[4-(1-methylcyclobutyl)phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]propanoic acid
• SMILES: CC1(c2ccc(-n3c(-c4cccnc4N)nc4ccc(-c5cccc(CCC(=O)O)c5)nc43)cc2)CCC1.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](CC(=O)CN)C(C)(C)C)cc1.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](CC(=O)CNC(=O)CCc2cccc(-c3ccc4nc(-c5cccnc5N)n(-c5ccc(C6(N)CCC6)cc5)c4n3)c2)C(C)(C)C)cc1
• InChI: InChI=1S/C55H60N10O5S.C31H29N5O2.C25H34N4O4S/c1-33-48(71-32-61-33)36-14-11-35(12-15-36)29-60-52(69)46-28-41(67)31-64(46)53(70)43(54(2,3)4)27-40(66)30-59-47(68)22-13-34-8-5-9-37(26-34)44-20-21-45-51(62-44)65(50(63-45)42-10-6-25-58-49(42)56)39-18-16-38(17-19-39)55(57)23-7-24-55;1-31(16-4-17-31)22-9-11-23(12-10-22)36-29(24-7-3-18-33-28(24)32)35-26-14-13-25(34-30(26)36)21-6-2-5-20(19-21)8-15-27(37)38;1-15-22(34-14-28-15)17-7-5-16(6-8-17)12-27-23(32)21-10-19(31)13-29(21)24(33)20(25(2,3)4)9-18(30)11-26/h5-6,8-12,14-21,25-26,32,41,43,46,67H,7,13,22-24,27-31,57H2,1-4H3,(H2,56,58)(H,59,68)(H,60,69);2-3,5-7,9-14,18-19H,4,8,15-17H2,1H3,(H2,32,33)(H,37,38);5-8,14,19-21,31H,9-13,26H2,1-4H3,(H,27,32)/t41-,43-,46+;;19-,20-,21+/m1.1/s1
• InChIKey: KENUVFLNEYYUBM-DFAGTVDASA-N
• XLogP: 15.92
• TPSA: 456.88 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 26
• Rotatable Bonds: 31
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1963.46
LogP ≤ 5	15.92
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-5-amino-2-tert-butyl-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-5-[3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]propanoylamino]-2-tert-butyl-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;3-[3-[2-(2-amino-3-pyridinyl)-3-[4-(1-methylcyclobutyl)phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]propanoic acid?

The IUPAC name of (2S,4R)-1-[(2S)-5-amino-2-tert-butyl-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-5-[3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]propanoylamino]-2-tert-butyl-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;3-[3-[2-(2-amino-3-pyridinyl)-3-[4-(1-methylcyclobutyl)phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]propanoic acid (CID 159111433) is (2S,4R)-1-[(2S)-5-amino-2-tert-butyl-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-5-[3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]propanoylamino]-2-tert-butyl-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;3-[3-[2-(2-amino-3-pyridinyl)-3-[4-(1-methylcyclobutyl)phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]propanoic acid.

What is the SMILES notation for (2S,4R)-1-[(2S)-5-amino-2-tert-butyl-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-5-[3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]propanoylamino]-2-tert-butyl-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;3-[3-[2-(2-amino-3-pyridinyl)-3-[4-(1-methylcyclobutyl)phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]propanoic acid?

The canonical SMILES for (2S,4R)-1-[(2S)-5-amino-2-tert-butyl-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-5-[3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]propanoylamino]-2-tert-butyl-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;3-[3-[2-(2-amino-3-pyridinyl)-3-[4-(1-methylcyclobutyl)phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]propanoic acid is CC1(c2ccc(-n3c(-c4cccnc4N)nc4ccc(-c5cccc(CCC(=O)O)c5)nc43)cc2)CCC1.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](CC(=O)CN)C(C)(C)C)cc1.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](CC(=O)CNC(=O)CCc2cccc(-c3ccc4nc(-c5cccnc5N)n(-c5ccc(C6(N)CCC6)cc5)c4n3)c2)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-5-amino-2-tert-butyl-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-5-[3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]propanoylamino]-2-tert-butyl-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;3-[3-[2-(2-amino-3-pyridinyl)-3-[4-(1-methylcyclobutyl)phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]propanoic acid?

The InChIKey is KENUVFLNEYYUBM-DFAGTVDASA-N. The full InChI is InChI=1S/C55H60N10O5S.C31H29N5O2.C25H34N4O4S/c1-33-48(71-32-61-33)36-14-11-35(12-15-36)29-60-52(69)46-28-41(67)31-64(46)53(70)43(54(2,3)4)27-40(66)30-59-47(68)22-13-34-8-5-9-37(26-34)44-20-21-45-51(62-44)65(50(63-45)42-10-6-25-58-49(42)56)39-18-16-38(17-19-39)55(57)23-7-24-55;1-31(16-4-17-31)22-9-11-23(12-10-22)36-29(24-7-3-18-33-28(24)32)35-26-14-13-25(34-30(26)36)21-6-2-5-20(19-21)8-15-27(37)38;1-15-22(34-14-28-15)17-7-5-16(6-8-17)12-27-23(32)21-10-19(31)13-29(21)24(33)20(25(2,3)4)9-18(30)11-26/h5-6,8-12,14-21,25-26,32,41,43,46,67H,7,13,22-24,27-31,57H2,1-4H3,(H2,56,58)(H,59,68)(H,60,69);2-3,5-7,9-14,18-19H,4,8,15-17H2,1H3,(H2,32,33)(H,37,38);5-8,14,19-21,31H,9-13,26H2,1-4H3,(H,27,32)/t41-,43-,46+;;19-,20-,21+/m1.1/s1.

What are the key properties of (2S,4R)-1-[(2S)-5-amino-2-tert-butyl-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-5-[3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]propanoylamino]-2-tert-butyl-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;3-[3-[2-(2-amino-3-pyridinyl)-3-[4-(1-methylcyclobutyl)phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]propanoic acid?

(2S,4R)-1-[(2S)-5-amino-2-tert-butyl-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-5-[3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]propanoylamino]-2-tert-butyl-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;3-[3-[2-(2-amino-3-pyridinyl)-3-[4-(1-methylcyclobutyl)phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]propanoic acid has a molecular weight of 1963.46 g/mol, XLogP of 15.92, 31 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-5-amino-2-tert-butyl-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-5-[3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]propanoylamino]-2-tert-butyl-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;3-[3-[2-(2-amino-3-pyridinyl)-3-[4-(1-methylcyclobutyl)phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]propanoic acid is sourced from PubChem (CID 159111433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).