(2S,4R)-1-[2-[[2-[4-[[4-[[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]amino]piperidin-1-yl]methyl]piperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C46H62N10O5S — CID 175422621

About (2S,4R)-1-[2-[[2-[4-[[4-[[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]amino]piperidin-1-yl]methyl]piperidin-1-yl]acetyl]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-[[2-[4-[[4-[[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]amino]piperidin-1-yl]methyl]piperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 175422621) has the molecular formula C46H62N10O5S and a molecular weight of 867.13 g/mol. Its IUPAC name is (2S,4R)-1-[2-[[2-[4-[[4-[[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]amino]piperidin-1-yl]methyl]piperidin-1-yl]acetyl]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-[[2-[4-[[4-[[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]amino]piperidin-1-yl]methyl]piperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 175422621
• Molecular Formula: C46H62N10O5S
• Molecular Weight: 867.13 g/mol
• Exact Mass: 866.46
• IUPAC Name: (2S,4R)-1-[2-[[2-[4-[[4-[[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]amino]piperidin-1-yl]methyl]piperidin-1-yl]acetyl]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)CN2CCC(CN3CCC(Nc4cc(-c5ccccc5O)nnc4N)CC3)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C46H62N10O5S/c1-28(31-10-12-32(13-11-31)41-29(2)48-27-62-41)49-44(60)38-22-34(57)25-56(38)45(61)42(46(3,4)5)51-40(59)26-55-18-14-30(15-19-55)24-54-20-16-33(17-21-54)50-37-23-36(52-53-43(37)47)35-8-6-7-9-39(35)58/h6-13,23,27-28,30,33-34,38,42,57-58H,14-22,24-26H2,1-5H3,(H2,47,53)(H,49,60)(H,50,52)(H,51,59)/t28?,34-,38+,42?/m1/s1
• InChIKey: XUWGNNQKBYUQBX-DRFQXALZSA-N
• XLogP: 4.82
• TPSA: 202.17 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	867.13
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[[2-[4-[[4-[[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]amino]piperidin-1-yl]methyl]piperidin-1-yl]acetyl]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-[[2-[4-[[4-[[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]amino]piperidin-1-yl]methyl]piperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 175422621) is (2S,4R)-1-[2-[[2-[4-[[4-[[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]amino]piperidin-1-yl]methyl]piperidin-1-yl]acetyl]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-[[2-[4-[[4-[[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]amino]piperidin-1-yl]methyl]piperidin-1-yl]acetyl]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-[[2-[4-[[4-[[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]amino]piperidin-1-yl]methyl]piperidin-1-yl]acetyl]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)CN2CCC(CN3CCC(Nc4cc(-c5ccccc5O)nnc4N)CC3)CC2)C(C)(C)C)cc1.

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

The InChIKey is XUWGNNQKBYUQBX-DRFQXALZSA-N. The full InChI is InChI=1S/C46H62N10O5S/c1-28(31-10-12-32(13-11-31)41-29(2)48-27-62-41)49-44(60)38-22-34(57)25-56(38)45(61)42(46(3,4)5)51-40(59)26-55-18-14-30(15-19-55)24-54-20-16-33(17-21-54)50-37-23-36(52-53-43(37)47)35-8-6-7-9-39(35)58/h6-13,23,27-28,30,33-34,38,42,57-58H,14-22,24-26H2,1-5H3,(H2,47,53)(H,49,60)(H,50,52)(H,51,59)/t28?,34-,38+,42?/m1/s1.

What are the key properties of (2S,4R)-1-[2-[[2-[4-[[4-[[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]amino]piperidin-1-yl]methyl]piperidin-1-yl]acetyl]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-[[2-[4-[[4-[[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]amino]piperidin-1-yl]methyl]piperidin-1-yl]acetyl]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 867.13 g/mol, XLogP of 4.82, 13 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-[[2-[4-[[4-[[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]amino]piperidin-1-yl]methyl]piperidin-1-yl]acetyl]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 175422621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).