[15-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-15-oxopentadecyl] 4-methylbenzenesulfonate

C45H66N4O7S2 — CID 170429560

About [15-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-15-oxopentadecyl] 4-methylbenzenesulfonate

[15-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-15-oxopentadecyl] 4-methylbenzenesulfonate (PubChem CID 170429560) has the molecular formula C45H66N4O7S2 and a molecular weight of 839.18 g/mol. Its IUPAC name is [15-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-15-oxopentadecyl] 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: [15-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-15-oxopentadecyl] 4-methylbenzenesulfonate
• PubChem CID: 170429560
• Molecular Formula: C45H66N4O7S2
• Molecular Weight: 839.18 g/mol
• Exact Mass: 838.44
• IUPAC Name: [15-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-15-oxopentadecyl] 4-methylbenzenesulfonate
• SMILES: Cc1ccc(S(=O)(=O)OCCCCCCCCCCCCCCC(=O)NC(C(=O)N2C[C@H](O)C[C@H]2C(=O)NC(C)c2ccc(-c3scnc3C)cc2)C(C)(C)C)cc1
• InChI: InChI=1S/C45H66N4O7S2/c1-32-20-26-38(27-21-32)58(54,55)56-28-18-16-14-12-10-8-7-9-11-13-15-17-19-40(51)48-42(45(4,5)6)44(53)49-30-37(50)29-39(49)43(52)47-33(2)35-22-24-36(25-23-35)41-34(3)46-31-57-41/h20-27,31,33,37,39,42,50H,7-19,28-30H2,1-6H3,(H,47,52)(H,48,51)/t33?,37-,39+,42?/m1/s1
• InChIKey: CRWKPLYBYOJDQV-USAWGSNVSA-N
• XLogP: 8.57
• TPSA: 155.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.18
LogP ≤ 5	8.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [15-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-15-oxopentadecyl] 4-methylbenzenesulfonate?

The IUPAC name of [15-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-15-oxopentadecyl] 4-methylbenzenesulfonate (CID 170429560) is [15-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-15-oxopentadecyl] 4-methylbenzenesulfonate.

What is the SMILES notation for [15-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-15-oxopentadecyl] 4-methylbenzenesulfonate?

The canonical SMILES for [15-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-15-oxopentadecyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCCCCCCCCCCCCC(=O)NC(C(=O)N2C[C@H](O)C[C@H]2C(=O)NC(C)c2ccc(-c3scnc3C)cc2)C(C)(C)C)cc1.

What is the InChIKey of [15-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-15-oxopentadecyl] 4-methylbenzenesulfonate?

The InChIKey is CRWKPLYBYOJDQV-USAWGSNVSA-N. The full InChI is InChI=1S/C45H66N4O7S2/c1-32-20-26-38(27-21-32)58(54,55)56-28-18-16-14-12-10-8-7-9-11-13-15-17-19-40(51)48-42(45(4,5)6)44(53)49-30-37(50)29-39(49)43(52)47-33(2)35-22-24-36(25-23-35)41-34(3)46-31-57-41/h20-27,31,33,37,39,42,50H,7-19,28-30H2,1-6H3,(H,47,52)(H,48,51)/t33?,37-,39+,42?/m1/s1.

What are the key properties of [15-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-15-oxopentadecyl] 4-methylbenzenesulfonate?

[15-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-15-oxopentadecyl] 4-methylbenzenesulfonate has a molecular weight of 839.18 g/mol, XLogP of 8.57, 23 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [15-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-15-oxopentadecyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 170429560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).