(2S)-1-[2-[9-[4-[3-[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]oxypropylamino]butanoylamino]nonanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C53H74N12O7S — CID 155432366

About (2S)-1-[2-[9-[4-[3-[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]oxypropylamino]butanoylamino]nonanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S)-1-[2-[9-[4-[3-[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]oxypropylamino]butanoylamino]nonanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 155432366) has the molecular formula C53H74N12O7S and a molecular weight of 1023.32 g/mol. Its IUPAC name is (2S)-1-[2-[9-[4-[3-[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]oxypropylamino]butanoylamino]nonanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[2-[9-[4-[3-[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]oxypropylamino]butanoylamino]nonanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 155432366
• Molecular Formula: C53H74N12O7S
• Molecular Weight: 1023.32 g/mol
• Exact Mass: 1022.55
• IUPAC Name: (2S)-1-[2-[9-[4-[3-[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]oxypropylamino]butanoylamino]nonanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OCCCNCCCC(=O)NCCCCCCCCC(=O)NC(C(=O)N3CCC[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)c21
• InChI: InChI=1S/C53H74N12O7S/c1-8-64-45-40(33-57-38(25-26-53(6,7)70)43(45)61-49(64)44-48(54)63-72-62-44)71-31-17-28-55-27-15-20-41(66)56-29-14-12-10-9-11-13-19-42(67)60-47(52(3,4)5)51(69)65-30-16-18-39(65)50(68)58-32-36-21-23-37(24-22-36)46-35(2)59-34-73-46/h21-24,33-34,39,47,55,70H,8-20,27-32H2,1-7H3,(H2,54,63)(H,56,66)(H,58,68)(H,60,67)/t39-,47?/m0/s1
• InChIKey: DWFJGUNDBUJKKH-QNXOEHDZSA-N
• XLogP: 6.46
• TPSA: 257.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 26
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1023.32
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

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)-1-[2-[9-[4-[3-[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]oxypropylamino]butanoylamino]nonanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[2-[9-[4-[3-[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]oxypropylamino]butanoylamino]nonanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 155432366) is (2S)-1-[2-[9-[4-[3-[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]oxypropylamino]butanoylamino]nonanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[2-[9-[4-[3-[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]oxypropylamino]butanoylamino]nonanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[2-[9-[4-[3-[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]oxypropylamino]butanoylamino]nonanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OCCCNCCCC(=O)NCCCCCCCCC(=O)NC(C(=O)N3CCC[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)c21.

What is the InChIKey of (2S)-1-[2-[9-[4-[3-[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]oxypropylamino]butanoylamino]nonanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is DWFJGUNDBUJKKH-QNXOEHDZSA-N. The full InChI is InChI=1S/C53H74N12O7S/c1-8-64-45-40(33-57-38(25-26-53(6,7)70)43(45)61-49(64)44-48(54)63-72-62-44)71-31-17-28-55-27-15-20-41(66)56-29-14-12-10-9-11-13-19-42(67)60-47(52(3,4)5)51(69)65-30-16-18-39(65)50(68)58-32-36-21-23-37(24-22-36)46-35(2)59-34-73-46/h21-24,33-34,39,47,55,70H,8-20,27-32H2,1-7H3,(H2,54,63)(H,56,66)(H,58,68)(H,60,67)/t39-,47?/m0/s1.

What are the key properties of (2S)-1-[2-[9-[4-[3-[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]oxypropylamino]butanoylamino]nonanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S)-1-[2-[9-[4-[3-[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]oxypropylamino]butanoylamino]nonanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1023.32 g/mol, XLogP of 6.46, 26 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[2-[9-[4-[3-[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]oxypropylamino]butanoylamino]nonanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 155432366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).