(2S,4R)-1-[2-[3-[2-[4-[4-[[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]carbamoyl]phenyl]phenoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C60H70FN7O8S — CID 170605895

About (2S,4R)-1-[2-[3-[2-[4-[4-[[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]carbamoyl]phenyl]phenoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-[2-[4-[4-[[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]carbamoyl]phenyl]phenoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 170605895) has the molecular formula C60H70FN7O8S and a molecular weight of 1068.33 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-[2-[4-[4-[[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]carbamoyl]phenyl]phenoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-[3-[2-[4-[4-[[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]carbamoyl]phenyl]phenoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 170605895
• Molecular Formula: C60H70FN7O8S
• Molecular Weight: 1068.33 g/mol
• Exact Mass: 1067.50
• IUPAC Name: (2S,4R)-1-[2-[3-[2-[4-[4-[[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]carbamoyl]phenyl]phenoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)CCOCCOc2ccc(-c3ccc(C(=O)NC45CC6CC(CC(NCC(=O)N7Cc8ccc(F)cc8C7)(C6)C4)C5)cc3)cc2)C(C)(C)C)cc1
• InChI: InChI=1S/C60H70FN7O8S/c1-37-53(77-36-63-37)43-7-5-38(6-8-43)30-62-56(73)50-25-48(69)34-68(50)57(74)54(58(2,3)4)65-51(70)19-20-75-21-22-76-49-17-14-42(15-18-49)41-9-11-44(12-10-41)55(72)66-60-28-39-23-40(29-60)27-59(26-39,35-60)64-31-52(71)67-32-45-13-16-47(61)24-46(45)33-67/h5-18,24,36,39-40,48,50,54,64,69H,19-23,25-35H2,1-4H3,(H,62,73)(H,65,70)(H,66,72)/t39?,40?,48-,50+,54?,59?,60?/m1/s1
• InChIKey: RPUQWUMTDXRAHH-MBJMZHITSA-N
• XLogP: 7.47
• TPSA: 191.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1068.33
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-[2-[4-[4-[[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]carbamoyl]phenyl]phenoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[2-[3-[2-[4-[4-[[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]carbamoyl]phenyl]phenoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 170605895) is (2S,4R)-1-[2-[3-[2-[4-[4-[[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]carbamoyl]phenyl]phenoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[2-[3-[2-[4-[4-[[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]carbamoyl]phenyl]phenoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[2-[3-[2-[4-[4-[[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]carbamoyl]phenyl]phenoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)CCOCCOc2ccc(-c3ccc(C(=O)NC45CC6CC(CC(NCC(=O)N7Cc8ccc(F)cc8C7)(C6)C4)C5)cc3)cc2)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[2-[3-[2-[4-[4-[[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]carbamoyl]phenyl]phenoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is RPUQWUMTDXRAHH-MBJMZHITSA-N. The full InChI is InChI=1S/C60H70FN7O8S/c1-37-53(77-36-63-37)43-7-5-38(6-8-43)30-62-56(73)50-25-48(69)34-68(50)57(74)54(58(2,3)4)65-51(70)19-20-75-21-22-76-49-17-14-42(15-18-49)41-9-11-44(12-10-41)55(72)66-60-28-39-23-40(29-60)27-59(26-39,35-60)64-31-52(71)67-32-45-13-16-47(61)24-46(45)33-67/h5-18,24,36,39-40,48,50,54,64,69H,19-23,25-35H2,1-4H3,(H,62,73)(H,65,70)(H,66,72)/t39?,40?,48-,50+,54?,59?,60?/m1/s1.

What are the key properties of (2S,4R)-1-[2-[3-[2-[4-[4-[[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]carbamoyl]phenyl]phenoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[2-[3-[2-[4-[4-[[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]carbamoyl]phenyl]phenoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1068.33 g/mol, XLogP of 7.47, 19 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-[3-[2-[4-[4-[[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]carbamoyl]phenyl]phenoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170605895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).