(2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[3-[[4-(4-acetylpiperazin-1-yl)-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-6-methylquinazolin-2-yl]amino]propanoyl-methylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C56H72F2N10O10S — CID 167257415

About (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[3-[[4-(4-acetylpiperazin-1-yl)-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-6-methylquinazolin-2-yl]amino]propanoyl-methylamino]ethoxy]ethoxy]ethoxy]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-[2-[2-[3-[[4-(4-acetylpiperazin-1-yl)-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-6-methylquinazolin-2-yl]amino]propanoyl-methylamino]ethoxy]ethoxy]ethoxy]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 167257415) has the molecular formula C56H72F2N10O10S and a molecular weight of 1115.31 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[3-[[4-(4-acetylpiperazin-1-yl)-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-6-methylquinazolin-2-yl]amino]propanoyl-methylamino]ethoxy]ethoxy]ethoxy]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-[2-[2-[3-[[4-(4-acetylpiperazin-1-yl)-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-6-methylquinazolin-2-yl]amino]propanoyl-methylamino]ethoxy]ethoxy]ethoxy]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: 167257415
• Molecular Formula: C56H72F2N10O10S
• Molecular Weight: 1115.31 g/mol
• Exact Mass: 1114.51
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[3-[[4-(4-acetylpiperazin-1-yl)-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-6-methylquinazolin-2-yl]amino]propanoyl-methylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: CC(=O)N1CCN(c2nc(NCCC(=O)N(C)CCOCCOCCOCC(=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)nc3c(F)c(-c4c(O)cccc4F)c(C)cc23)CC1
• InChI: InChI=1S/C56H72F2N10O10S/c1-33-28-40-49(48(58)46(33)47-41(57)10-9-11-43(47)71)63-55(64-52(40)67-20-18-66(19-21-67)36(4)69)59-17-16-45(73)65(8)22-23-76-24-25-77-26-27-78-31-44(72)62-51(56(5,6)7)54(75)68-30-39(70)29-42(68)53(74)61-34(2)37-12-14-38(15-13-37)50-35(3)60-32-79-50/h9-15,28,32,34,39,42,51,70-71H,16-27,29-31H2,1-8H3,(H,61,74)(H,62,72)(H,59,63,64)/t34-,39+,42-,51+/m0/s1
• InChIKey: ZSZKTFHXPSIBJB-MRZKVUAYSA-N
• XLogP: 5.37
• TPSA: 241.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 23
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1115.31
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

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-[(2S)-2-[[2-[2-[2-[2-[3-[[4-(4-acetylpiperazin-1-yl)-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-6-methylquinazolin-2-yl]amino]propanoyl-methylamino]ethoxy]ethoxy]ethoxy]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-[2-[2-[3-[[4-(4-acetylpiperazin-1-yl)-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-6-methylquinazolin-2-yl]amino]propanoyl-methylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 167257415) is (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[3-[[4-(4-acetylpiperazin-1-yl)-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-6-methylquinazolin-2-yl]amino]propanoyl-methylamino]ethoxy]ethoxy]ethoxy]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-[2-[2-[3-[[4-(4-acetylpiperazin-1-yl)-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-6-methylquinazolin-2-yl]amino]propanoyl-methylamino]ethoxy]ethoxy]ethoxy]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-[2-[2-[3-[[4-(4-acetylpiperazin-1-yl)-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-6-methylquinazolin-2-yl]amino]propanoyl-methylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is CC(=O)N1CCN(c2nc(NCCC(=O)N(C)CCOCCOCCOCC(=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)nc3c(F)c(-c4c(O)cccc4F)c(C)cc23)CC1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[3-[[4-(4-acetylpiperazin-1-yl)-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-6-methylquinazolin-2-yl]amino]propanoyl-methylamino]ethoxy]ethoxy]ethoxy]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 ZSZKTFHXPSIBJB-MRZKVUAYSA-N. The full InChI is InChI=1S/C56H72F2N10O10S/c1-33-28-40-49(48(58)46(33)47-41(57)10-9-11-43(47)71)63-55(64-52(40)67-20-18-66(19-21-67)36(4)69)59-17-16-45(73)65(8)22-23-76-24-25-77-26-27-78-31-44(72)62-51(56(5,6)7)54(75)68-30-39(70)29-42(68)53(74)61-34(2)37-12-14-38(15-13-37)50-35(3)60-32-79-50/h9-15,28,32,34,39,42,51,70-71H,16-27,29-31H2,1-8H3,(H,61,74)(H,62,72)(H,59,63,64)/t34-,39+,42-,51+/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[3-[[4-(4-acetylpiperazin-1-yl)-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-6-methylquinazolin-2-yl]amino]propanoyl-methylamino]ethoxy]ethoxy]ethoxy]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-[2-[2-[3-[[4-(4-acetylpiperazin-1-yl)-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-6-methylquinazolin-2-yl]amino]propanoyl-methylamino]ethoxy]ethoxy]ethoxy]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 1115.31 g/mol, XLogP of 5.37, 23 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[3-[[4-(4-acetylpiperazin-1-yl)-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-6-methylquinazolin-2-yl]amino]propanoyl-methylamino]ethoxy]ethoxy]ethoxy]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 167257415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).