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

C56H62N10O7S — CID 164560531

IUPAC1-N-[5-[2-[(1S)-1-[[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]pentyl]-4-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]benzene-1,4-dicarboxamide
SMILESCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(-c2scnc2C)cc1OCCCCCNC(=O)c1ccc(C(=O)Nc2cccc(Nc3cc(-c4c[nH]c5ccccc45)ncn3)c2)cc1)C(C)(C)C
InChIInChI=1S/C56H62N10O7S/c1-33(62-54(71)47-27-41(68)30-66(47)55(72)51(56(4,5)6)63-35(3)67)42-22-21-38(50-34(2)61-32-74-50)25-48(42)73-24-11-7-10-23-57-52(69)36-17-19-37(20-18-36)53(70)65-40-14-12-13-39(26-40)64-49-28-46(59-31-60-49)44-29-58-45-16-9-8-15-43(44)45/h8-9,12-22,25-26,28-29,31-33,41,47,51,58,68H,7,10-11,23-24,27,30H2,1-6H3,(H,57,69)(H,62,71)(H,63,67)(H,65,70)(H,59,60,64)/t33-,41+,47-,51+/m0/s1
InChIKeyMVFLGUXXBCPPSA-LQGPBPIKSA-N
MW1019.24 g/mol
LogP8.72
Rot. Bonds19

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

1-N-[5-[2-[(1S)-1-[[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]pentyl]-4-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]benzene-1,4-dicarboxamide (PubChem CID 164560531) has the molecular formula C56H62N10O7S and a molecular weight of 1019.24 g/mol. Its IUPAC name is 1-N-[5-[2-[(1S)-1-[[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]pentyl]-4-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N-[5-[2-[(1S)-1-[[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]pentyl]-4-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]benzene-1,4-dicarboxamide
PubChem CID164560531
Molecular FormulaC56H62N10O7S
Molecular Weight1019.24 g/mol
Exact Mass1018.45
IUPAC Name1-N-[5-[2-[(1S)-1-[[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]pentyl]-4-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]benzene-1,4-dicarboxamide
SMILESCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(-c2scnc2C)cc1OCCCCCNC(=O)c1ccc(C(=O)Nc2cccc(Nc3cc(-c4c[nH]c5ccccc45)ncn3)c2)cc1)C(C)(C)C
InChIInChI=1S/C56H62N10O7S/c1-33(62-54(71)47-27-41(68)30-66(47)55(72)51(56(4,5)6)63-35(3)67)42-22-21-38(50-34(2)61-32-74-50)25-48(42)73-24-11-7-10-23-57-52(69)36-17-19-37(20-18-36)53(70)65-40-14-12-13-39(26-40)64-49-28-46(59-31-60-49)44-29-58-45-16-9-8-15-43(44)45/h8-9,12-22,25-26,28-29,31-33,41,47,51,58,68H,7,10-11,23-24,27,30H2,1-6H3,(H,57,69)(H,62,71)(H,63,67)(H,65,70)(H,59,60,64)/t33-,41+,47-,51+/m0/s1
InChIKeyMVFLGUXXBCPPSA-LQGPBPIKSA-N
XLogP8.72
TPSA232.66 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms74
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001019.24
LogP ≤ 58.72
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 1-N-[5-[2-[(1S)-1-[[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]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-[2-[(1S)-1-[[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]pentyl]-4-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]benzene-1,4-dicarboxamide (CID 164560531) is 1-N-[5-[2-[(1S)-1-[[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]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-[2-[(1S)-1-[[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]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-[2-[(1S)-1-[[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]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)cc1OCCCCCNC(=O)c1ccc(C(=O)Nc2cccc(Nc3cc(-c4c[nH]c5ccccc45)ncn3)c2)cc1)C(C)(C)C.
What is the InChIKey of 1-N-[5-[2-[(1S)-1-[[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]pentyl]-4-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]benzene-1,4-dicarboxamide?
The InChIKey is MVFLGUXXBCPPSA-LQGPBPIKSA-N. The full InChI is InChI=1S/C56H62N10O7S/c1-33(62-54(71)47-27-41(68)30-66(47)55(72)51(56(4,5)6)63-35(3)67)42-22-21-38(50-34(2)61-32-74-50)25-48(42)73-24-11-7-10-23-57-52(69)36-17-19-37(20-18-36)53(70)65-40-14-12-13-39(26-40)64-49-28-46(59-31-60-49)44-29-58-45-16-9-8-15-43(44)45/h8-9,12-22,25-26,28-29,31-33,41,47,51,58,68H,7,10-11,23-24,27,30H2,1-6H3,(H,57,69)(H,62,71)(H,63,67)(H,65,70)(H,59,60,64)/t33-,41+,47-,51+/m0/s1.
What are the key properties of 1-N-[5-[2-[(1S)-1-[[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]pentyl]-4-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]benzene-1,4-dicarboxamide?
1-N-[5-[2-[(1S)-1-[[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]pentyl]-4-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]benzene-1,4-dicarboxamide has a molecular weight of 1019.24 g/mol, XLogP of 8.72, 19 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[5-[2-[(1S)-1-[[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]pentyl]-4-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 164560531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).