1-N-[5-[[5-[4-[(1S)-1-[[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]phenyl]-1,3-thiazole-4-carbonyl]amino]pentyl]-4-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]benzene-1,4-dicarboxamide

C56H61N11O7S — CID 164560568

About 1-N-[5-[[5-[4-[(1S)-1-[[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]phenyl]-1,3-thiazole-4-carbonyl]amino]pentyl]-4-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]benzene-1,4-dicarboxamide

1-N-[5-[[5-[4-[(1S)-1-[[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]phenyl]-1,3-thiazole-4-carbonyl]amino]pentyl]-4-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]benzene-1,4-dicarboxamide (PubChem CID 164560568) has the molecular formula C56H61N11O7S and a molecular weight of 1032.24 g/mol. Its IUPAC name is 1-N-[5-[[5-[4-[(1S)-1-[[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]phenyl]-1,3-thiazole-4-carbonyl]amino]pentyl]-4-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]benzene-1,4-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[5-[[5-[4-[(1S)-1-[[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]phenyl]-1,3-thiazole-4-carbonyl]amino]pentyl]-4-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]benzene-1,4-dicarboxamide
• PubChem CID: 164560568
• Molecular Formula: C56H61N11O7S
• Molecular Weight: 1032.24 g/mol
• Exact Mass: 1031.45
• IUPAC Name: 1-N-[5-[[5-[4-[(1S)-1-[[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]phenyl]-1,3-thiazole-4-carbonyl]amino]pentyl]-4-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]benzene-1,4-dicarboxamide
• SMILES: CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(-c2scnc2C(=O)NCCCCCNC(=O)c2ccc(C(=O)Nc3cccc(Nc4cc(-c5c[nH]c6ccccc56)ncn4)c3)cc2)cc1)C(C)(C)C
• InChI: InChI=1S/C56H61N11O7S/c1-33(63-53(72)46-27-41(69)30-67(46)55(74)50(56(3,4)5)64-34(2)68)35-16-18-36(19-17-35)49-48(62-32-75-49)54(73)58-25-10-6-9-24-57-51(70)37-20-22-38(23-21-37)52(71)66-40-13-11-12-39(26-40)65-47-28-45(60-31-61-47)43-29-59-44-15-8-7-14-42(43)44/h7-8,11-23,26,28-29,31-33,41,46,50,59,69H,6,9-10,24-25,27,30H2,1-5H3,(H,57,70)(H,58,73)(H,63,72)(H,64,68)(H,66,71)(H,60,61,65)/t33-,41+,46-,50+/m0/s1
• InChIKey: QEXBZYPWIKQOGU-PZVNJASESA-N
• XLogP: 7.76
• TPSA: 252.53 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1032.24
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N-[5-[[5-[4-[(1S)-1-[[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]phenyl]-1,3-thiazole-4-carbonyl]amino]pentyl]-4-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]benzene-1,4-dicarboxamide?

The IUPAC name of 1-N-[5-[[5-[4-[(1S)-1-[[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]phenyl]-1,3-thiazole-4-carbonyl]amino]pentyl]-4-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]benzene-1,4-dicarboxamide (CID 164560568) is 1-N-[5-[[5-[4-[(1S)-1-[[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]phenyl]-1,3-thiazole-4-carbonyl]amino]pentyl]-4-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]benzene-1,4-dicarboxamide.

What is the SMILES notation for 1-N-[5-[[5-[4-[(1S)-1-[[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]phenyl]-1,3-thiazole-4-carbonyl]amino]pentyl]-4-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]benzene-1,4-dicarboxamide?

The canonical SMILES for 1-N-[5-[[5-[4-[(1S)-1-[[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]phenyl]-1,3-thiazole-4-carbonyl]amino]pentyl]-4-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]benzene-1,4-dicarboxamide is CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(-c2scnc2C(=O)NCCCCCNC(=O)c2ccc(C(=O)Nc3cccc(Nc4cc(-c5c[nH]c6ccccc56)ncn4)c3)cc2)cc1)C(C)(C)C.

What is the InChIKey of 1-N-[5-[[5-[4-[(1S)-1-[[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]phenyl]-1,3-thiazole-4-carbonyl]amino]pentyl]-4-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]benzene-1,4-dicarboxamide?

The InChIKey is QEXBZYPWIKQOGU-PZVNJASESA-N. The full InChI is InChI=1S/C56H61N11O7S/c1-33(63-53(72)46-27-41(69)30-67(46)55(74)50(56(3,4)5)64-34(2)68)35-16-18-36(19-17-35)49-48(62-32-75-49)54(73)58-25-10-6-9-24-57-51(70)37-20-22-38(23-21-37)52(71)66-40-13-11-12-39(26-40)65-47-28-45(60-31-61-47)43-29-59-44-15-8-7-14-42(43)44/h7-8,11-23,26,28-29,31-33,41,46,50,59,69H,6,9-10,24-25,27,30H2,1-5H3,(H,57,70)(H,58,73)(H,63,72)(H,64,68)(H,66,71)(H,60,61,65)/t33-,41+,46-,50+/m0/s1.

What are the key properties of 1-N-[5-[[5-[4-[(1S)-1-[[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]phenyl]-1,3-thiazole-4-carbonyl]amino]pentyl]-4-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]benzene-1,4-dicarboxamide?

1-N-[5-[[5-[4-[(1S)-1-[[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]phenyl]-1,3-thiazole-4-carbonyl]amino]pentyl]-4-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]benzene-1,4-dicarboxamide has a molecular weight of 1032.24 g/mol, XLogP of 7.76, 19 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[5-[[5-[4-[(1S)-1-[[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]phenyl]-1,3-thiazole-4-carbonyl]amino]pentyl]-4-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 164560568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).