(2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[2-[4-[4-[3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-methylphenyl]phenoxy]piperidin-1-yl]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C55H71N5O9S — CID 170976496

About (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[2-[4-[4-[3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-methylphenyl]phenoxy]piperidin-1-yl]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[2-[4-[4-[3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-methylphenyl]phenoxy]piperidin-1-yl]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 170976496) has the molecular formula C55H71N5O9S and a molecular weight of 978.27 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[2-[4-[4-[3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-methylphenyl]phenoxy]piperidin-1-yl]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[2-[4-[4-[3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-methylphenyl]phenoxy]piperidin-1-yl]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 170976496
• Molecular Formula: C55H71N5O9S
• Molecular Weight: 978.27 g/mol
• Exact Mass: 977.50
• IUPAC Name: (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[2-[4-[4-[3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-methylphenyl]phenoxy]piperidin-1-yl]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ccc(-c2ccc(OC3CCN(CCOCCOCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)N[C@@H](C)c4ccc(-c5scnc5C)cc4)C(C)(C)C)CC3)cc2)cc1C1=C(O)CC(C)(C)CC1=O
• InChI: InChI=1S/C55H71N5O9S/c1-34-9-10-40(27-44(34)49-46(62)29-55(7,8)30-47(49)63)38-15-17-42(18-16-38)69-43-19-21-59(22-20-43)23-24-67-25-26-68-32-48(64)58-51(54(4,5)6)53(66)60-31-41(61)28-45(60)52(65)57-35(2)37-11-13-39(14-12-37)50-36(3)56-33-70-50/h9-18,27,33,35,41,43,45,51,61-62H,19-26,28-32H2,1-8H3,(H,57,65)(H,58,64)/t35-,41+,45-,51+/m0/s1
• InChIKey: YPPAOFHLUCWWOR-BHMDFAJPSA-N
• XLogP: 8.00
• TPSA: 179.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	978.27
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[2-[4-[4-[3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-methylphenyl]phenoxy]piperidin-1-yl]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[2-[4-[4-[3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-methylphenyl]phenoxy]piperidin-1-yl]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 170976496) is (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[2-[4-[4-[3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-methylphenyl]phenoxy]piperidin-1-yl]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-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-[(2S)-2-[[2-[2-[2-[4-[4-[3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-methylphenyl]phenoxy]piperidin-1-yl]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[2-[4-[4-[3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-methylphenyl]phenoxy]piperidin-1-yl]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ccc(-c2ccc(OC3CCN(CCOCCOCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)N[C@@H](C)c4ccc(-c5scnc5C)cc4)C(C)(C)C)CC3)cc2)cc1C1=C(O)CC(C)(C)CC1=O.

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

The InChIKey is YPPAOFHLUCWWOR-BHMDFAJPSA-N. The full InChI is InChI=1S/C55H71N5O9S/c1-34-9-10-40(27-44(34)49-46(62)29-55(7,8)30-47(49)63)38-15-17-42(18-16-38)69-43-19-21-59(22-20-43)23-24-67-25-26-68-32-48(64)58-51(54(4,5)6)53(66)60-31-41(61)28-45(60)52(65)57-35(2)37-11-13-39(14-12-37)50-36(3)56-33-70-50/h9-18,27,33,35,41,43,45,51,61-62H,19-26,28-32H2,1-8H3,(H,57,65)(H,58,64)/t35-,41+,45-,51+/m0/s1.

What are the key properties of (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[2-[4-[4-[3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-methylphenyl]phenoxy]piperidin-1-yl]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[2-[4-[4-[3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-methylphenyl]phenoxy]piperidin-1-yl]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 978.27 g/mol, XLogP of 8.00, 18 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[2-[4-[4-[3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-methylphenyl]phenoxy]piperidin-1-yl]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170976496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).