(2S,4R)-4-hydroxy-1-[2-[3-[4-[2-[4-[(4Z)-4-[2-(2-hydroxyphenyl)-2-iminoethylidene]-3-methylthiophen-2-yl]piperidin-1-yl]pyrimidin-5-yl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C52H61N9O5S2 — CID 170350040

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

(2S,4R)-4-hydroxy-1-[2-[3-[4-[2-[4-[(4Z)-4-[2-(2-hydroxyphenyl)-2-iminoethylidene]-3-methylthiophen-2-yl]piperidin-1-yl]pyrimidin-5-yl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 170350040) has the molecular formula C52H61N9O5S2 and a molecular weight of 956.25 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[2-[3-[4-[2-[4-[(4Z)-4-[2-(2-hydroxyphenyl)-2-iminoethylidene]-3-methylthiophen-2-yl]piperidin-1-yl]pyrimidin-5-yl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-hydroxy-1-[2-[3-[4-[2-[4-[(4Z)-4-[2-(2-hydroxyphenyl)-2-iminoethylidene]-3-methylthiophen-2-yl]piperidin-1-yl]pyrimidin-5-yl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 170350040
• Molecular Formula: C52H61N9O5S2
• Molecular Weight: 956.25 g/mol
• Exact Mass: 955.42
• IUPAC Name: (2S,4R)-4-hydroxy-1-[2-[3-[4-[2-[4-[(4Z)-4-[2-(2-hydroxyphenyl)-2-iminoethylidene]-3-methylthiophen-2-yl]piperidin-1-yl]pyrimidin-5-yl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: [H]/N=C(/C=C1\CSC(C2CCN(c3ncc(C4CCN(c5cc(C(C(=O)N6C[C@H](O)C[C@H]6C(=O)NC(C)c6ccc(-c7scnc7C)cc6)C(C)C)on5)CC4)cn3)CC2)=C1C)c1ccccc1O
• InChI: InChI=1S/C52H61N9O5S2/c1-30(2)47(51(65)61-27-40(62)23-43(61)50(64)57-32(4)34-10-12-36(13-11-34)49-33(5)56-29-68-49)45-24-46(58-66-45)59-18-14-35(15-19-59)39-25-54-52(55-26-39)60-20-16-37(17-21-60)48-31(3)38(28-67-48)22-42(53)41-8-6-7-9-44(41)63/h6-13,22,24-26,29-30,32,35,37,40,43,47,53,62-63H,14-21,23,27-28H2,1-5H3,(H,57,64)/b38-22+,53-42-/t32?,40-,43+,47?/m1/s1
• InChIKey: MLIPTEQCXKRVCJ-ONPCZKAYSA-N
• XLogP: 8.80
• TPSA: 184.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	956.25
LogP ≤ 5	8.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S,4R)-4-hydroxy-1-[2-[3-[4-[2-[4-[(4Z)-4-[2-(2-hydroxyphenyl)-2-iminoethylidene]-3-methylthiophen-2-yl]piperidin-1-yl]pyrimidin-5-yl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 170350040) is (2S,4R)-4-hydroxy-1-[2-[3-[4-[2-[4-[(4Z)-4-[2-(2-hydroxyphenyl)-2-iminoethylidene]-3-methylthiophen-2-yl]piperidin-1-yl]pyrimidin-5-yl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-4-hydroxy-1-[2-[3-[4-[2-[4-[(4Z)-4-[2-(2-hydroxyphenyl)-2-iminoethylidene]-3-methylthiophen-2-yl]piperidin-1-yl]pyrimidin-5-yl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is [H]/N=C(/C=C1\CSC(C2CCN(c3ncc(C4CCN(c5cc(C(C(=O)N6C[C@H](O)C[C@H]6C(=O)NC(C)c6ccc(-c7scnc7C)cc6)C(C)C)on5)CC4)cn3)CC2)=C1C)c1ccccc1O.

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

The InChIKey is MLIPTEQCXKRVCJ-ONPCZKAYSA-N. The full InChI is InChI=1S/C52H61N9O5S2/c1-30(2)47(51(65)61-27-40(62)23-43(61)50(64)57-32(4)34-10-12-36(13-11-34)49-33(5)56-29-68-49)45-24-46(58-66-45)59-18-14-35(15-19-59)39-25-54-52(55-26-39)60-20-16-37(17-21-60)48-31(3)38(28-67-48)22-42(53)41-8-6-7-9-44(41)63/h6-13,22,24-26,29-30,32,35,37,40,43,47,53,62-63H,14-21,23,27-28H2,1-5H3,(H,57,64)/b38-22+,53-42-/t32?,40-,43+,47?/m1/s1.

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

(2S,4R)-4-hydroxy-1-[2-[3-[4-[2-[4-[(4Z)-4-[2-(2-hydroxyphenyl)-2-iminoethylidene]-3-methylthiophen-2-yl]piperidin-1-yl]pyrimidin-5-yl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 956.25 g/mol, XLogP of 8.80, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-hydroxy-1-[2-[3-[4-[2-[4-[(4Z)-4-[2-(2-hydroxyphenyl)-2-iminoethylidene]-3-methylthiophen-2-yl]piperidin-1-yl]pyrimidin-5-yl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170350040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).