(2S,4R)-1-[(2S)-6-amino-2-tert-butyl-4-oxohexanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;8-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-(3-hydroxy-3-methylbut-1-ynyl)imidazo[4,5-c]pyridin-7-yl]oxyoctanoic acid;(2S,4R)-1-[(2S)-2-[3-[8-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-(3-hydroxy-3-methylbut-1-ynyl)imidazo[4,5-c]pyridin-7-yl]oxyoctanoylamino]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;methane

C98H133N21O17S2 — CID 159561690

About (2S,4R)-1-[(2S)-6-amino-2-tert-butyl-4-oxohexanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;8-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-(3-hydroxy-3-methylbut-1-ynyl)imidazo[4,5-c]pyridin-7-yl]oxyoctanoic acid;(2S,4R)-1-[(2S)-2-[3-[8-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-(3-hydroxy-3-methylbut-1-ynyl)imidazo[4,5-c]pyridin-7-yl]oxyoctanoylamino]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;methane

(2S,4R)-1-[(2S)-6-amino-2-tert-butyl-4-oxohexanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;8-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-(3-hydroxy-3-methylbut-1-ynyl)imidazo[4,5-c]pyridin-7-yl]oxyoctanoic acid;(2S,4R)-1-[(2S)-2-[3-[8-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-(3-hydroxy-3-methylbut-1-ynyl)imidazo[4,5-c]pyridin-7-yl]oxyoctanoylamino]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;methane (PubChem CID 159561690) has the molecular formula C98H133N21O17S2 and a molecular weight of 1941.41 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-6-amino-2-tert-butyl-4-oxohexanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;8-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-(3-hydroxy-3-methylbut-1-ynyl)imidazo[4,5-c]pyridin-7-yl]oxyoctanoic acid;(2S,4R)-1-[(2S)-2-[3-[8-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-(3-hydroxy-3-methylbut-1-ynyl)imidazo[4,5-c]pyridin-7-yl]oxyoctanoylamino]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;methane.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-6-amino-2-tert-butyl-4-oxohexanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;8-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-(3-hydroxy-3-methylbut-1-ynyl)imidazo[4,5-c]pyridin-7-yl]oxyoctanoic acid;(2S,4R)-1-[(2S)-2-[3-[8-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-(3-hydroxy-3-methylbut-1-ynyl)imidazo[4,5-c]pyridin-7-yl]oxyoctanoylamino]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;methane
• PubChem CID: 159561690
• Molecular Formula: C98H133N21O17S2
• Molecular Weight: 1941.41 g/mol
• Exact Mass: 1939.96
• IUPAC Name: (2S,4R)-1-[(2S)-6-amino-2-tert-butyl-4-oxohexanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;8-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-(3-hydroxy-3-methylbut-1-ynyl)imidazo[4,5-c]pyridin-7-yl]oxyoctanoic acid;(2S,4R)-1-[(2S)-2-[3-[8-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-(3-hydroxy-3-methylbut-1-ynyl)imidazo[4,5-c]pyridin-7-yl]oxyoctanoylamino]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;methane
• SMILES: C.CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OCCCCCCCC(=O)NCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)c21.CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OCCCCCCCC(=O)O)c21.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](CC(=O)CCN)C(C)(C)C)cc1
• InChI: InChI=1S/C48H63N11O8S.C26H36N4O4S.C23H30N6O5.CH4/c1-8-58-40-35(26-51-33(19-21-48(6,7)65)38(40)55-44(58)39-43(49)57-67-56-39)66-23-13-11-9-10-12-14-36(61)50-22-20-37(62)54-42(47(3,4)5)46(64)59-27-32(60)24-34(59)45(63)52-25-30-15-17-31(18-16-30)41-29(2)53-28-68-41;1-16-23(35-15-29-16)18-7-5-17(6-8-18)13-28-24(33)22-12-20(32)14-30(22)25(34)21(26(2,3)4)11-19(31)9-10-27;1-4-29-20-16(33-13-9-7-5-6-8-10-17(30)31)14-25-15(11-12-23(2,3)32)18(20)26-22(29)19-21(24)28-34-27-19;/h15-18,26,28,32,34,42,60,65H,8-14,20,22-25,27H2,1-7H3,(H2,49,57)(H,50,61)(H,52,63)(H,54,62);5-8,15,20-22,32H,9-14,27H2,1-4H3,(H,28,33);14,32H,4-10,13H2,1-3H3,(H2,24,28)(H,30,31);1H4/t32-,34+,42-;20-,21-,22+;;/m11../s1
• InChIKey: MGRWQEPZNSOYJR-PERWVNCKSA-N
• XLogP: 10.99
• TPSA: 553.87 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 33
• Rotatable Bonds: 40
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1941.41
LogP ≤ 5	10.99
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-6-amino-2-tert-butyl-4-oxohexanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;8-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-(3-hydroxy-3-methylbut-1-ynyl)imidazo[4,5-c]pyridin-7-yl]oxyoctanoic acid;(2S,4R)-1-[(2S)-2-[3-[8-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-(3-hydroxy-3-methylbut-1-ynyl)imidazo[4,5-c]pyridin-7-yl]oxyoctanoylamino]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;methane?

The IUPAC name of (2S,4R)-1-[(2S)-6-amino-2-tert-butyl-4-oxohexanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;8-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-(3-hydroxy-3-methylbut-1-ynyl)imidazo[4,5-c]pyridin-7-yl]oxyoctanoic acid;(2S,4R)-1-[(2S)-2-[3-[8-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-(3-hydroxy-3-methylbut-1-ynyl)imidazo[4,5-c]pyridin-7-yl]oxyoctanoylamino]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;methane (CID 159561690) is (2S,4R)-1-[(2S)-6-amino-2-tert-butyl-4-oxohexanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;8-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-(3-hydroxy-3-methylbut-1-ynyl)imidazo[4,5-c]pyridin-7-yl]oxyoctanoic acid;(2S,4R)-1-[(2S)-2-[3-[8-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-(3-hydroxy-3-methylbut-1-ynyl)imidazo[4,5-c]pyridin-7-yl]oxyoctanoylamino]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;methane.

What is the SMILES notation for (2S,4R)-1-[(2S)-6-amino-2-tert-butyl-4-oxohexanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;8-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-(3-hydroxy-3-methylbut-1-ynyl)imidazo[4,5-c]pyridin-7-yl]oxyoctanoic acid;(2S,4R)-1-[(2S)-2-[3-[8-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-(3-hydroxy-3-methylbut-1-ynyl)imidazo[4,5-c]pyridin-7-yl]oxyoctanoylamino]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;methane?

The canonical SMILES for (2S,4R)-1-[(2S)-6-amino-2-tert-butyl-4-oxohexanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;8-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-(3-hydroxy-3-methylbut-1-ynyl)imidazo[4,5-c]pyridin-7-yl]oxyoctanoic acid;(2S,4R)-1-[(2S)-2-[3-[8-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-(3-hydroxy-3-methylbut-1-ynyl)imidazo[4,5-c]pyridin-7-yl]oxyoctanoylamino]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;methane is C.CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OCCCCCCCC(=O)NCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)c21.CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OCCCCCCCC(=O)O)c21.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](CC(=O)CCN)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-6-amino-2-tert-butyl-4-oxohexanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;8-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-(3-hydroxy-3-methylbut-1-ynyl)imidazo[4,5-c]pyridin-7-yl]oxyoctanoic acid;(2S,4R)-1-[(2S)-2-[3-[8-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-(3-hydroxy-3-methylbut-1-ynyl)imidazo[4,5-c]pyridin-7-yl]oxyoctanoylamino]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;methane?

The InChIKey is MGRWQEPZNSOYJR-PERWVNCKSA-N. The full InChI is InChI=1S/C48H63N11O8S.C26H36N4O4S.C23H30N6O5.CH4/c1-8-58-40-35(26-51-33(19-21-48(6,7)65)38(40)55-44(58)39-43(49)57-67-56-39)66-23-13-11-9-10-12-14-36(61)50-22-20-37(62)54-42(47(3,4)5)46(64)59-27-32(60)24-34(59)45(63)52-25-30-15-17-31(18-16-30)41-29(2)53-28-68-41;1-16-23(35-15-29-16)18-7-5-17(6-8-18)13-28-24(33)22-12-20(32)14-30(22)25(34)21(26(2,3)4)11-19(31)9-10-27;1-4-29-20-16(33-13-9-7-5-6-8-10-17(30)31)14-25-15(11-12-23(2,3)32)18(20)26-22(29)19-21(24)28-34-27-19;/h15-18,26,28,32,34,42,60,65H,8-14,20,22-25,27H2,1-7H3,(H2,49,57)(H,50,61)(H,52,63)(H,54,62);5-8,15,20-22,32H,9-14,27H2,1-4H3,(H,28,33);14,32H,4-10,13H2,1-3H3,(H2,24,28)(H,30,31);1H4/t32-,34+,42-;20-,21-,22+;;/m11../s1.

What are the key properties of (2S,4R)-1-[(2S)-6-amino-2-tert-butyl-4-oxohexanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;8-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-(3-hydroxy-3-methylbut-1-ynyl)imidazo[4,5-c]pyridin-7-yl]oxyoctanoic acid;(2S,4R)-1-[(2S)-2-[3-[8-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-(3-hydroxy-3-methylbut-1-ynyl)imidazo[4,5-c]pyridin-7-yl]oxyoctanoylamino]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;methane?

(2S,4R)-1-[(2S)-6-amino-2-tert-butyl-4-oxohexanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;8-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-(3-hydroxy-3-methylbut-1-ynyl)imidazo[4,5-c]pyridin-7-yl]oxyoctanoic acid;(2S,4R)-1-[(2S)-2-[3-[8-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-(3-hydroxy-3-methylbut-1-ynyl)imidazo[4,5-c]pyridin-7-yl]oxyoctanoylamino]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;methane has a molecular weight of 1941.41 g/mol, XLogP of 10.99, 40 rotatable bonds, 12 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-6-amino-2-tert-butyl-4-oxohexanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;8-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-(3-hydroxy-3-methylbut-1-ynyl)imidazo[4,5-c]pyridin-7-yl]oxyoctanoic acid;(2S,4R)-1-[(2S)-2-[3-[8-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-(3-hydroxy-3-methylbut-1-ynyl)imidazo[4,5-c]pyridin-7-yl]oxyoctanoylamino]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;methane is sourced from PubChem (CID 159561690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).