(2S,4R)-1-[2-[3-[4-[[4-[4-amino-5-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-[(2-hydroxy-2-methylpropyl)amino]pyrazol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C51H69N11O6S — CID 170181872

About (2S,4R)-1-[2-[3-[4-[[4-[4-amino-5-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-[(2-hydroxy-2-methylpropyl)amino]pyrazol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-[4-[[4-[4-amino-5-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-[(2-hydroxy-2-methylpropyl)amino]pyrazol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 170181872) has the molecular formula C51H69N11O6S and a molecular weight of 964.25 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-[4-[[4-[4-amino-5-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-[(2-hydroxy-2-methylpropyl)amino]pyrazol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-[3-[4-[[4-[4-amino-5-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-[(2-hydroxy-2-methylpropyl)amino]pyrazol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 170181872
• Molecular Formula: C51H69N11O6S
• Molecular Weight: 964.25 g/mol
• Exact Mass: 963.52
• IUPAC Name: (2S,4R)-1-[2-[3-[4-[[4-[4-amino-5-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-[(2-hydroxy-2-methylpropyl)amino]pyrazol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(c2cc(N3CCC(CN4CCC(n5nc(NCC(C)(C)O)c(N)c5/C=C(\N)c5ccccc5O)CC4)CC3)no2)C(C)C)cc1
• InChI: InChI=1S/C51H69N11O6S/c1-30(2)45(50(66)61-27-37(63)23-41(61)49(65)56-31(3)34-11-13-35(14-12-34)47-32(4)55-29-69-47)43-25-44(58-68-43)60-21-15-33(16-22-60)26-59-19-17-36(18-20-59)62-40(24-39(52)38-9-7-8-10-42(38)64)46(53)48(57-62)54-28-51(5,6)67/h7-14,24-25,29-31,33,36-37,41,45,63-64,67H,15-23,26-28,52-53H2,1-6H3,(H,54,57)(H,56,65)/b39-24-/t31-,37+,41-,45?/m0/s1
• InChIKey: SRNNEXXCTWXNPZ-JUXULNQUSA-N
• XLogP: 6.36
• TPSA: 237.39 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	964.25
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-[4-[[4-[4-amino-5-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-[(2-hydroxy-2-methylpropyl)amino]pyrazol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[2-[3-[4-[[4-[4-amino-5-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-[(2-hydroxy-2-methylpropyl)amino]pyrazol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 170181872) is (2S,4R)-1-[2-[3-[4-[[4-[4-amino-5-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-[(2-hydroxy-2-methylpropyl)amino]pyrazol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[2-[3-[4-[[4-[4-amino-5-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-[(2-hydroxy-2-methylpropyl)amino]pyrazol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[2-[3-[4-[[4-[4-amino-5-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-[(2-hydroxy-2-methylpropyl)amino]pyrazol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(c2cc(N3CCC(CN4CCC(n5nc(NCC(C)(C)O)c(N)c5/C=C(\N)c5ccccc5O)CC4)CC3)no2)C(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[2-[3-[4-[[4-[4-amino-5-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-[(2-hydroxy-2-methylpropyl)amino]pyrazol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is SRNNEXXCTWXNPZ-JUXULNQUSA-N. The full InChI is InChI=1S/C51H69N11O6S/c1-30(2)45(50(66)61-27-37(63)23-41(61)49(65)56-31(3)34-11-13-35(14-12-34)47-32(4)55-29-69-47)43-25-44(58-68-43)60-21-15-33(16-22-60)26-59-19-17-36(18-20-59)62-40(24-39(52)38-9-7-8-10-42(38)64)46(53)48(57-62)54-28-51(5,6)67/h7-14,24-25,29-31,33,36-37,41,45,63-64,67H,15-23,26-28,52-53H2,1-6H3,(H,54,57)(H,56,65)/b39-24-/t31-,37+,41-,45?/m0/s1.

What are the key properties of (2S,4R)-1-[2-[3-[4-[[4-[4-amino-5-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-[(2-hydroxy-2-methylpropyl)amino]pyrazol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[2-[3-[4-[[4-[4-amino-5-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-[(2-hydroxy-2-methylpropyl)amino]pyrazol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 964.25 g/mol, XLogP of 6.36, 16 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-[3-[4-[[4-[4-amino-5-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-[(2-hydroxy-2-methylpropyl)amino]pyrazol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170181872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).