1-[3,3-dimethyl-2-[3-[3-[4-[4-[[5-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]-3-oxopropoxy]propanoylamino]butanoyl]-2-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C51H60N10O8S2 — CID 175829195

About 1-[3,3-dimethyl-2-[3-[3-[4-[4-[[5-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]-3-oxopropoxy]propanoylamino]butanoyl]-2-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

1-[3,3-dimethyl-2-[3-[3-[4-[4-[[5-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]-3-oxopropoxy]propanoylamino]butanoyl]-2-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 175829195) has the molecular formula C51H60N10O8S2 and a molecular weight of 1005.24 g/mol. Its IUPAC name is 1-[3,3-dimethyl-2-[3-[3-[4-[4-[[5-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]-3-oxopropoxy]propanoylamino]butanoyl]-2-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[3,3-dimethyl-2-[3-[3-[4-[4-[[5-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]-3-oxopropoxy]propanoylamino]butanoyl]-2-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 175829195
• Molecular Formula: C51H60N10O8S2
• Molecular Weight: 1005.24 g/mol
• Exact Mass: 1004.40
• IUPAC Name: 1-[3,3-dimethyl-2-[3-[3-[4-[4-[[5-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]-3-oxopropoxy]propanoylamino]butanoyl]-2-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)C2(O)CCCN2C(=O)C(NC(=O)CCOCCC(=O)N2CCN(c3ccc(Nc4nc5cccc(-c6ccc(S(C)(=O)=O)cc6)n5n4)cc3)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C51H60N10O8S2/c1-34-45(70-33-53-34)37-12-10-35(11-13-37)32-52-48(65)51(66)24-7-25-60(51)47(64)46(50(2,3)4)56-43(62)22-30-69-31-23-44(63)59-28-26-58(27-29-59)39-18-16-38(17-19-39)54-49-55-42-9-6-8-41(61(42)57-49)36-14-20-40(21-15-36)71(5,67)68/h6,8-21,33,46,66H,7,22-32H2,1-5H3,(H,52,65)(H,54,57)(H,56,62)
• InChIKey: KOVZQNRVMFYMOU-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 220.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1005.24
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3,3-dimethyl-2-[3-[3-[4-[4-[[5-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]-3-oxopropoxy]propanoylamino]butanoyl]-2-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[3,3-dimethyl-2-[3-[3-[4-[4-[[5-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]-3-oxopropoxy]propanoylamino]butanoyl]-2-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 175829195) is 1-[3,3-dimethyl-2-[3-[3-[4-[4-[[5-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]-3-oxopropoxy]propanoylamino]butanoyl]-2-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[3,3-dimethyl-2-[3-[3-[4-[4-[[5-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]-3-oxopropoxy]propanoylamino]butanoyl]-2-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[3,3-dimethyl-2-[3-[3-[4-[4-[[5-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]-3-oxopropoxy]propanoylamino]butanoyl]-2-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)C2(O)CCCN2C(=O)C(NC(=O)CCOCCC(=O)N2CCN(c3ccc(Nc4nc5cccc(-c6ccc(S(C)(=O)=O)cc6)n5n4)cc3)CC2)C(C)(C)C)cc1.

What is the InChIKey of 1-[3,3-dimethyl-2-[3-[3-[4-[4-[[5-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]-3-oxopropoxy]propanoylamino]butanoyl]-2-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is KOVZQNRVMFYMOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H60N10O8S2/c1-34-45(70-33-53-34)37-12-10-35(11-13-37)32-52-48(65)51(66)24-7-25-60(51)47(64)46(50(2,3)4)56-43(62)22-30-69-31-23-44(63)59-28-26-58(27-29-59)39-18-16-38(17-19-39)54-49-55-42-9-6-8-41(61(42)57-49)36-14-20-40(21-15-36)71(5,67)68/h6,8-21,33,46,66H,7,22-32H2,1-5H3,(H,52,65)(H,54,57)(H,56,62).

What are the key properties of 1-[3,3-dimethyl-2-[3-[3-[4-[4-[[5-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]-3-oxopropoxy]propanoylamino]butanoyl]-2-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

1-[3,3-dimethyl-2-[3-[3-[4-[4-[[5-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]-3-oxopropoxy]propanoylamino]butanoyl]-2-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1005.24 g/mol, XLogP of 5.58, 17 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3,3-dimethyl-2-[3-[3-[4-[4-[[5-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]-3-oxopropoxy]propanoylamino]butanoyl]-2-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 175829195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).