(2S,4R)-1-[(2S)-8-amino-2-tert-butyl-4-oxooctanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[5-[3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]propanoylamino]pentanoylamino]-3,3-dimethylbutanoyl]-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

C116H134N20O11S2 — CID 159484386

About (2S,4R)-1-[(2S)-8-amino-2-tert-butyl-4-oxooctanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[5-[3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]propanoylamino]pentanoylamino]-3,3-dimethylbutanoyl]-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)-8-amino-2-tert-butyl-4-oxooctanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[5-[3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]propanoylamino]pentanoylamino]-3,3-dimethylbutanoyl]-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 159484386) has the molecular formula C116H134N20O11S2 and a molecular weight of 2048.61 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-8-amino-2-tert-butyl-4-oxooctanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[5-[3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]propanoylamino]pentanoylamino]-3,3-dimethylbutanoyl]-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)-8-amino-2-tert-butyl-4-oxooctanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[5-[3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]propanoylamino]pentanoylamino]-3,3-dimethylbutanoyl]-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: 159484386
• Molecular Formula: C116H134N20O11S2
• Molecular Weight: 2048.61 g/mol
• Exact Mass: 2047.00
• IUPAC Name: (2S,4R)-1-[(2S)-8-amino-2-tert-butyl-4-oxooctanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[5-[3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]propanoylamino]pentanoylamino]-3,3-dimethylbutanoyl]-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)CCCCN)C(C)(C)C)cc1.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCNC(=O)CCc2cccc(-c3ccc4nc(-c5cccnc5N)n(-c5ccc(C6(N)CCC6)cc5)c4n3)c2)C(C)(C)C)cc1
• InChI: InChI=1S/C57H65N11O5S.C31H29N5O2.C28H40N4O4S/c1-35-49(74-34-63-35)38-17-14-37(15-18-38)32-62-54(72)46-31-42(69)33-67(46)55(73)50(56(2,3)4)66-48(71)13-5-6-28-60-47(70)25-16-36-10-7-11-39(30-36)44-23-24-45-53(64-44)68(52(65-45)43-12-8-29-61-51(43)58)41-21-19-40(20-22-41)57(59)26-9-27-57;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;1-18-25(37-17-31-18)20-10-8-19(9-11-20)15-30-26(35)24-14-22(34)16-32(24)27(36)23(28(2,3)4)13-21(33)7-5-6-12-29/h7-8,10-12,14-15,17-24,29-30,34,42,46,50,69H,5-6,9,13,16,25-28,31-33,59H2,1-4H3,(H2,58,61)(H,60,70)(H,62,72)(H,66,71);2-3,5-7,9-14,18-19H,4,8,15-17H2,1H3,(H2,32,33)(H,37,38);8-11,17,22-24,34H,5-7,12-16,29H2,1-4H3,(H,30,35)/t42-,46+,50-;;22-,23-,24+/m1.1/s1
• InChIKey: LXKBMKIRVGYUMP-PAIXUHRZSA-N
• XLogP: 17.17
• TPSA: 468.91 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 26
• Rotatable Bonds: 36
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2048.61
LogP ≤ 5	17.17
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-8-amino-2-tert-butyl-4-oxooctanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[5-[3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]propanoylamino]pentanoylamino]-3,3-dimethylbutanoyl]-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)-8-amino-2-tert-butyl-4-oxooctanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[5-[3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]propanoylamino]pentanoylamino]-3,3-dimethylbutanoyl]-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 159484386) is (2S,4R)-1-[(2S)-8-amino-2-tert-butyl-4-oxooctanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[5-[3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]propanoylamino]pentanoylamino]-3,3-dimethylbutanoyl]-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)-8-amino-2-tert-butyl-4-oxooctanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[5-[3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]propanoylamino]pentanoylamino]-3,3-dimethylbutanoyl]-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)-8-amino-2-tert-butyl-4-oxooctanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[5-[3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]propanoylamino]pentanoylamino]-3,3-dimethylbutanoyl]-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)CCCCN)C(C)(C)C)cc1.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCNC(=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)-8-amino-2-tert-butyl-4-oxooctanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[5-[3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]propanoylamino]pentanoylamino]-3,3-dimethylbutanoyl]-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 LXKBMKIRVGYUMP-PAIXUHRZSA-N. The full InChI is InChI=1S/C57H65N11O5S.C31H29N5O2.C28H40N4O4S/c1-35-49(74-34-63-35)38-17-14-37(15-18-38)32-62-54(72)46-31-42(69)33-67(46)55(73)50(56(2,3)4)66-48(71)13-5-6-28-60-47(70)25-16-36-10-7-11-39(30-36)44-23-24-45-53(64-44)68(52(65-45)43-12-8-29-61-51(43)58)41-21-19-40(20-22-41)57(59)26-9-27-57;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;1-18-25(37-17-31-18)20-10-8-19(9-11-20)15-30-26(35)24-14-22(34)16-32(24)27(36)23(28(2,3)4)13-21(33)7-5-6-12-29/h7-8,10-12,14-15,17-24,29-30,34,42,46,50,69H,5-6,9,13,16,25-28,31-33,59H2,1-4H3,(H2,58,61)(H,60,70)(H,62,72)(H,66,71);2-3,5-7,9-14,18-19H,4,8,15-17H2,1H3,(H2,32,33)(H,37,38);8-11,17,22-24,34H,5-7,12-16,29H2,1-4H3,(H,30,35)/t42-,46+,50-;;22-,23-,24+/m1.1/s1.

What are the key properties of (2S,4R)-1-[(2S)-8-amino-2-tert-butyl-4-oxooctanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[5-[3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]propanoylamino]pentanoylamino]-3,3-dimethylbutanoyl]-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)-8-amino-2-tert-butyl-4-oxooctanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[5-[3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]propanoylamino]pentanoylamino]-3,3-dimethylbutanoyl]-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 2048.61 g/mol, XLogP of 17.17, 36 rotatable bonds, 11 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-8-amino-2-tert-butyl-4-oxooctanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-2-[5-[3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]propanoylamino]pentanoylamino]-3,3-dimethylbutanoyl]-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 159484386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).