(2S,4R)-1-[(2S)-2-[[2-[2-fluoro-5-[[(3S)-8-(4-fluoro-2-methylphenyl)-6-(imidazol-1-ylmethyl)-4-oxo-2,3-dihydrochromen-3-yl]methyl]phenoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C52H54F2N6O7S — CID 172579234

About (2S,4R)-1-[(2S)-2-[[2-[2-fluoro-5-[[(3S)-8-(4-fluoro-2-methylphenyl)-6-(imidazol-1-ylmethyl)-4-oxo-2,3-dihydrochromen-3-yl]methyl]phenoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[[2-[2-fluoro-5-[[(3S)-8-(4-fluoro-2-methylphenyl)-6-(imidazol-1-ylmethyl)-4-oxo-2,3-dihydrochromen-3-yl]methyl]phenoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 172579234) has the molecular formula C52H54F2N6O7S and a molecular weight of 945.10 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[2-[2-fluoro-5-[[(3S)-8-(4-fluoro-2-methylphenyl)-6-(imidazol-1-ylmethyl)-4-oxo-2,3-dihydrochromen-3-yl]methyl]phenoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[[2-[2-fluoro-5-[[(3S)-8-(4-fluoro-2-methylphenyl)-6-(imidazol-1-ylmethyl)-4-oxo-2,3-dihydrochromen-3-yl]methyl]phenoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 172579234
• Molecular Formula: C52H54F2N6O7S
• Molecular Weight: 945.10 g/mol
• Exact Mass: 944.37
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[2-[2-fluoro-5-[[(3S)-8-(4-fluoro-2-methylphenyl)-6-(imidazol-1-ylmethyl)-4-oxo-2,3-dihydrochromen-3-yl]methyl]phenoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1cc(F)ccc1-c1cc(Cn2ccnc2)cc2c1OC[C@H](Cc1ccc(F)c(OCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)c3ccc(-c4scnc4C)cc3)C(C)(C)C)c1)C2=O
• InChI: InChI=1S/C52H54F2N6O7S/c1-29-17-37(53)12-13-39(29)40-19-33(23-59-16-15-55-27-59)20-41-46(63)36(25-67-47(40)41)18-32-7-14-42(54)44(21-32)66-26-45(62)58-49(52(4,5)6)51(65)60-24-38(61)22-43(60)50(64)57-30(2)34-8-10-35(11-9-34)48-31(3)56-28-68-48/h7-17,19-21,27-28,30,36,38,43,49,61H,18,22-26H2,1-6H3,(H,57,64)(H,58,62)/t30-,36-,38+,43-,49+/m0/s1
• InChIKey: GGNFNCPFPMYNOR-UGMKZHFTSA-N
• XLogP: 7.80
• TPSA: 164.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	945.10
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[[2-[2-fluoro-5-[[(3S)-8-(4-fluoro-2-methylphenyl)-6-(imidazol-1-ylmethyl)-4-oxo-2,3-dihydrochromen-3-yl]methyl]phenoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[[2-[2-fluoro-5-[[(3S)-8-(4-fluoro-2-methylphenyl)-6-(imidazol-1-ylmethyl)-4-oxo-2,3-dihydrochromen-3-yl]methyl]phenoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 172579234) is (2S,4R)-1-[(2S)-2-[[2-[2-fluoro-5-[[(3S)-8-(4-fluoro-2-methylphenyl)-6-(imidazol-1-ylmethyl)-4-oxo-2,3-dihydrochromen-3-yl]methyl]phenoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[[2-[2-fluoro-5-[[(3S)-8-(4-fluoro-2-methylphenyl)-6-(imidazol-1-ylmethyl)-4-oxo-2,3-dihydrochromen-3-yl]methyl]phenoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[[2-[2-fluoro-5-[[(3S)-8-(4-fluoro-2-methylphenyl)-6-(imidazol-1-ylmethyl)-4-oxo-2,3-dihydrochromen-3-yl]methyl]phenoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1cc(F)ccc1-c1cc(Cn2ccnc2)cc2c1OC[C@H](Cc1ccc(F)c(OCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)c3ccc(-c4scnc4C)cc3)C(C)(C)C)c1)C2=O.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[[2-[2-fluoro-5-[[(3S)-8-(4-fluoro-2-methylphenyl)-6-(imidazol-1-ylmethyl)-4-oxo-2,3-dihydrochromen-3-yl]methyl]phenoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is GGNFNCPFPMYNOR-UGMKZHFTSA-N. The full InChI is InChI=1S/C52H54F2N6O7S/c1-29-17-37(53)12-13-39(29)40-19-33(23-59-16-15-55-27-59)20-41-46(63)36(25-67-47(40)41)18-32-7-14-42(54)44(21-32)66-26-45(62)58-49(52(4,5)6)51(65)60-24-38(61)22-43(60)50(64)57-30(2)34-8-10-35(11-9-34)48-31(3)56-28-68-48/h7-17,19-21,27-28,30,36,38,43,49,61H,18,22-26H2,1-6H3,(H,57,64)(H,58,62)/t30-,36-,38+,43-,49+/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[[2-[2-fluoro-5-[[(3S)-8-(4-fluoro-2-methylphenyl)-6-(imidazol-1-ylmethyl)-4-oxo-2,3-dihydrochromen-3-yl]methyl]phenoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[[2-[2-fluoro-5-[[(3S)-8-(4-fluoro-2-methylphenyl)-6-(imidazol-1-ylmethyl)-4-oxo-2,3-dihydrochromen-3-yl]methyl]phenoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 945.10 g/mol, XLogP of 7.80, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[[2-[2-fluoro-5-[[(3S)-8-(4-fluoro-2-methylphenyl)-6-(imidazol-1-ylmethyl)-4-oxo-2,3-dihydrochromen-3-yl]methyl]phenoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 172579234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).