(2S,4R)-1-[2-[[12-[4-[2-[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxypiperidin-1-yl]phenoxy]ethyl]piperazin-1-yl]-12-oxododecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C62H84N10O8S — CID 166567673

About (2S,4R)-1-[2-[[12-[4-[2-[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxypiperidin-1-yl]phenoxy]ethyl]piperazin-1-yl]-12-oxododecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[2-[[12-[4-[2-[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxypiperidin-1-yl]phenoxy]ethyl]piperazin-1-yl]-12-oxododecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 166567673) has the molecular formula C62H84N10O8S and a molecular weight of 1129.48 g/mol. Its IUPAC name is (2S,4R)-1-[2-[[12-[4-[2-[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxypiperidin-1-yl]phenoxy]ethyl]piperazin-1-yl]-12-oxododecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-[[12-[4-[2-[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxypiperidin-1-yl]phenoxy]ethyl]piperazin-1-yl]-12-oxododecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 166567673
• Molecular Formula: C62H84N10O8S
• Molecular Weight: 1129.48 g/mol
• Exact Mass: 1128.62
• IUPAC Name: (2S,4R)-1-[2-[[12-[4-[2-[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxypiperidin-1-yl]phenoxy]ethyl]piperazin-1-yl]-12-oxododecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(C(C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)CCCCCCCCCCC(=O)N2CCN(CCOc3ccc(N4CCCC(Oc5cc(-c6ccccc6O)nnc5N)C4)cc3)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C62H84N10O8S/c1-42(44-22-24-45(25-23-44)57-43(2)64-41-81-57)65-60(77)52-37-47(73)39-72(52)61(78)58(62(3,4)5)66-55(75)20-12-10-8-6-7-9-11-13-21-56(76)70-33-31-69(32-34-70)35-36-79-48-28-26-46(27-29-48)71-30-16-17-49(40-71)80-54-38-51(67-68-59(54)63)50-18-14-15-19-53(50)74/h14-15,18-19,22-29,38,41-42,47,49,52,58,73-74H,6-13,16-17,20-21,30-37,39-40H2,1-5H3,(H2,63,68)(H,65,77)(H,66,75)/t42?,47-,49?,52+,58?/m1/s1
• InChIKey: QYZISZDTBUAUPM-PKAXSQEISA-N
• XLogP: 8.71
• TPSA: 228.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 25
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1129.48
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[[12-[4-[2-[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxypiperidin-1-yl]phenoxy]ethyl]piperazin-1-yl]-12-oxododecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[2-[[12-[4-[2-[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxypiperidin-1-yl]phenoxy]ethyl]piperazin-1-yl]-12-oxododecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 166567673) is (2S,4R)-1-[2-[[12-[4-[2-[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxypiperidin-1-yl]phenoxy]ethyl]piperazin-1-yl]-12-oxododecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[2-[[12-[4-[2-[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxypiperidin-1-yl]phenoxy]ethyl]piperazin-1-yl]-12-oxododecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[2-[[12-[4-[2-[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxypiperidin-1-yl]phenoxy]ethyl]piperazin-1-yl]-12-oxododecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(C(C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)CCCCCCCCCCC(=O)N2CCN(CCOc3ccc(N4CCCC(Oc5cc(-c6ccccc6O)nnc5N)C4)cc3)CC2)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[2-[[12-[4-[2-[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxypiperidin-1-yl]phenoxy]ethyl]piperazin-1-yl]-12-oxododecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is QYZISZDTBUAUPM-PKAXSQEISA-N. The full InChI is InChI=1S/C62H84N10O8S/c1-42(44-22-24-45(25-23-44)57-43(2)64-41-81-57)65-60(77)52-37-47(73)39-72(52)61(78)58(62(3,4)5)66-55(75)20-12-10-8-6-7-9-11-13-21-56(76)70-33-31-69(32-34-70)35-36-79-48-28-26-46(27-29-48)71-30-16-17-49(40-71)80-54-38-51(67-68-59(54)63)50-18-14-15-19-53(50)74/h14-15,18-19,22-29,38,41-42,47,49,52,58,73-74H,6-13,16-17,20-21,30-37,39-40H2,1-5H3,(H2,63,68)(H,65,77)(H,66,75)/t42?,47-,49?,52+,58?/m1/s1.

What are the key properties of (2S,4R)-1-[2-[[12-[4-[2-[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxypiperidin-1-yl]phenoxy]ethyl]piperazin-1-yl]-12-oxododecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[2-[[12-[4-[2-[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxypiperidin-1-yl]phenoxy]ethyl]piperazin-1-yl]-12-oxododecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1129.48 g/mol, XLogP of 8.71, 25 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-[[12-[4-[2-[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxypiperidin-1-yl]phenoxy]ethyl]piperazin-1-yl]-12-oxododecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 166567673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).