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

C56H62FN7O6S — CID 170605888

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

(2S,4R)-1-[(2S)-2-[[4-[4-[[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]carbamoyl]phenyl]benzoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 170605888) has the molecular formula C56H62FN7O6S and a molecular weight of 980.22 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[4-[4-[[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]carbamoyl]phenyl]benzoyl]amino]-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-[(2S)-2-[[4-[4-[[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]carbamoyl]phenyl]benzoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 170605888
• Molecular Formula: C56H62FN7O6S
• Molecular Weight: 980.22 g/mol
• Exact Mass: 979.45
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[4-[4-[[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]carbamoyl]phenyl]benzoyl]amino]-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@@H](NC(=O)c2ccc(-c3ccc(C(=O)NC45CC6CC(CC(NCC(=O)N7Cc8ccc(F)cc8C7)(C6)C4)C5)cc3)cc2)C(C)(C)C)cc1
• InChI: InChI=1S/C56H62FN7O6S/c1-33-48(71-32-59-33)39-7-5-34(6-8-39)26-58-52(69)46-21-45(65)30-64(46)53(70)49(54(2,3)4)61-50(67)40-13-9-37(10-14-40)38-11-15-41(16-12-38)51(68)62-56-24-35-19-36(25-56)23-55(22-35,31-56)60-27-47(66)63-28-42-17-18-44(57)20-43(42)29-63/h5-18,20,32,35-36,45-46,49,60,65H,19,21-31H2,1-4H3,(H,58,69)(H,61,67)(H,62,68)/t35?,36?,45-,46+,49-,55?,56?/m1/s1
• InChIKey: NQUDVVINBRZIEE-FFBMGDMKSA-N
• XLogP: 7.30
• TPSA: 173.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	980.22
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[[4-[4-[[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]carbamoyl]phenyl]benzoyl]amino]-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-[(2S)-2-[[4-[4-[[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]carbamoyl]phenyl]benzoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 170605888) is (2S,4R)-1-[(2S)-2-[[4-[4-[[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]carbamoyl]phenyl]benzoyl]amino]-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-[(2S)-2-[[4-[4-[[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]carbamoyl]phenyl]benzoyl]amino]-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-[(2S)-2-[[4-[4-[[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]carbamoyl]phenyl]benzoyl]amino]-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@@H](NC(=O)c2ccc(-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-[(2S)-2-[[4-[4-[[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]carbamoyl]phenyl]benzoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is NQUDVVINBRZIEE-FFBMGDMKSA-N. The full InChI is InChI=1S/C56H62FN7O6S/c1-33-48(71-32-59-33)39-7-5-34(6-8-39)26-58-52(69)46-21-45(65)30-64(46)53(70)49(54(2,3)4)61-50(67)40-13-9-37(10-14-40)38-11-15-41(16-12-38)51(68)62-56-24-35-19-36(25-56)23-55(22-35,31-56)60-27-47(66)63-28-42-17-18-44(57)20-43(42)29-63/h5-18,20,32,35-36,45-46,49,60,65H,19,21-31H2,1-4H3,(H,58,69)(H,61,67)(H,62,68)/t35?,36?,45-,46+,49-,55?,56?/m1/s1.

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

(2S,4R)-1-[(2S)-2-[[4-[4-[[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]carbamoyl]phenyl]benzoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 980.22 g/mol, XLogP of 7.30, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[[4-[4-[[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]carbamoyl]phenyl]benzoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170605888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).