6-[3-[2-[2-[2-[2-[2-[2-[(Z)-4-amino-3-[4-(3,3-dicyclopropylpropanoylamino)phenyl]-2-iminopent-3-enoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]pyridine-3-carboxamide;5,5-dimethylhexanoic acid;2-methylpyrazole-3-carboxamide

C58H83N9O13 — CID 177147064

About 6-[3-[2-[2-[2-[2-[2-[2-[(Z)-4-amino-3-[4-(3,3-dicyclopropylpropanoylamino)phenyl]-2-iminopent-3-enoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]pyridine-3-carboxamide;5,5-dimethylhexanoic acid;2-methylpyrazole-3-carboxamide

6-[3-[2-[2-[2-[2-[2-[2-[(Z)-4-amino-3-[4-(3,3-dicyclopropylpropanoylamino)phenyl]-2-iminopent-3-enoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]pyridine-3-carboxamide;5,5-dimethylhexanoic acid;2-methylpyrazole-3-carboxamide (PubChem CID 177147064) has the molecular formula C58H83N9O13 and a molecular weight of 1114.35 g/mol. Its IUPAC name is 6-[3-[2-[2-[2-[2-[2-[2-[(Z)-4-amino-3-[4-(3,3-dicyclopropylpropanoylamino)phenyl]-2-iminopent-3-enoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]pyridine-3-carboxamide;5,5-dimethylhexanoic acid;2-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 6-[3-[2-[2-[2-[2-[2-[2-[(Z)-4-amino-3-[4-(3,3-dicyclopropylpropanoylamino)phenyl]-2-iminopent-3-enoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]pyridine-3-carboxamide;5,5-dimethylhexanoic acid;2-methylpyrazole-3-carboxamide
• PubChem CID: 177147064
• Molecular Formula: C58H83N9O13
• Molecular Weight: 1114.35 g/mol
• Exact Mass: 1113.61
• IUPAC Name: 6-[3-[2-[2-[2-[2-[2-[2-[(Z)-4-amino-3-[4-(3,3-dicyclopropylpropanoylamino)phenyl]-2-iminopent-3-enoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]pyridine-3-carboxamide;5,5-dimethylhexanoic acid;2-methylpyrazole-3-carboxamide
• SMILES: CC(C)(C)CCCC(=O)O.Cn1nccc1C(N)=O.[H]/N=C(COCCOCCOCCOCCOCCOCCNC(=O)c1cccc(Oc2ccc(C(N)=O)cn2)c1)/C(=C(/C)N)c1ccc(NC(=O)CC(C2CC2)C2CC2)cc1
• InChI: InChI=1S/C45H60N6O10.C8H16O2.C5H7N3O/c1-31(46)43(34-9-12-37(13-10-34)51-41(52)28-39(32-5-6-32)33-7-8-33)40(47)30-60-26-25-59-24-23-58-22-21-57-20-19-56-18-17-55-16-15-49-45(54)35-3-2-4-38(27-35)61-42-14-11-36(29-50-42)44(48)53;1-8(2,3)6-4-5-7(9)10;1-8-4(5(6)9)2-3-7-8/h2-4,9-14,27,29,32-33,39,47H,5-8,15-26,28,30,46H2,1H3,(H2,48,53)(H,49,54)(H,51,52);4-6H2,1-3H3,(H,9,10);2-3H,1H3,(H2,6,9)/b43-31-,47-40+
• InChIKey: PBQUYQJDDQWVNM-XCFXRPATSA-N
• XLogP: 6.78
• TPSA: 326.87 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 35
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1114.35
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[3-[2-[2-[2-[2-[2-[2-[(Z)-4-amino-3-[4-(3,3-dicyclopropylpropanoylamino)phenyl]-2-iminopent-3-enoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]pyridine-3-carboxamide;5,5-dimethylhexanoic acid;2-methylpyrazole-3-carboxamide?

The IUPAC name of 6-[3-[2-[2-[2-[2-[2-[2-[(Z)-4-amino-3-[4-(3,3-dicyclopropylpropanoylamino)phenyl]-2-iminopent-3-enoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]pyridine-3-carboxamide;5,5-dimethylhexanoic acid;2-methylpyrazole-3-carboxamide (CID 177147064) is 6-[3-[2-[2-[2-[2-[2-[2-[(Z)-4-amino-3-[4-(3,3-dicyclopropylpropanoylamino)phenyl]-2-iminopent-3-enoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]pyridine-3-carboxamide;5,5-dimethylhexanoic acid;2-methylpyrazole-3-carboxamide.

What is the SMILES notation for 6-[3-[2-[2-[2-[2-[2-[2-[(Z)-4-amino-3-[4-(3,3-dicyclopropylpropanoylamino)phenyl]-2-iminopent-3-enoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]pyridine-3-carboxamide;5,5-dimethylhexanoic acid;2-methylpyrazole-3-carboxamide?

The canonical SMILES for 6-[3-[2-[2-[2-[2-[2-[2-[(Z)-4-amino-3-[4-(3,3-dicyclopropylpropanoylamino)phenyl]-2-iminopent-3-enoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]pyridine-3-carboxamide;5,5-dimethylhexanoic acid;2-methylpyrazole-3-carboxamide is CC(C)(C)CCCC(=O)O.Cn1nccc1C(N)=O.[H]/N=C(COCCOCCOCCOCCOCCOCCNC(=O)c1cccc(Oc2ccc(C(N)=O)cn2)c1)/C(=C(/C)N)c1ccc(NC(=O)CC(C2CC2)C2CC2)cc1.

What is the InChIKey of 6-[3-[2-[2-[2-[2-[2-[2-[(Z)-4-amino-3-[4-(3,3-dicyclopropylpropanoylamino)phenyl]-2-iminopent-3-enoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]pyridine-3-carboxamide;5,5-dimethylhexanoic acid;2-methylpyrazole-3-carboxamide?

The InChIKey is PBQUYQJDDQWVNM-XCFXRPATSA-N. The full InChI is InChI=1S/C45H60N6O10.C8H16O2.C5H7N3O/c1-31(46)43(34-9-12-37(13-10-34)51-41(52)28-39(32-5-6-32)33-7-8-33)40(47)30-60-26-25-59-24-23-58-22-21-57-20-19-56-18-17-55-16-15-49-45(54)35-3-2-4-38(27-35)61-42-14-11-36(29-50-42)44(48)53;1-8(2,3)6-4-5-7(9)10;1-8-4(5(6)9)2-3-7-8/h2-4,9-14,27,29,32-33,39,47H,5-8,15-26,28,30,46H2,1H3,(H2,48,53)(H,49,54)(H,51,52);4-6H2,1-3H3,(H,9,10);2-3H,1H3,(H2,6,9)/b43-31-,47-40+;;.

What are the key properties of 6-[3-[2-[2-[2-[2-[2-[2-[(Z)-4-amino-3-[4-(3,3-dicyclopropylpropanoylamino)phenyl]-2-iminopent-3-enoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]pyridine-3-carboxamide;5,5-dimethylhexanoic acid;2-methylpyrazole-3-carboxamide?

6-[3-[2-[2-[2-[2-[2-[2-[(Z)-4-amino-3-[4-(3,3-dicyclopropylpropanoylamino)phenyl]-2-iminopent-3-enoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]pyridine-3-carboxamide;5,5-dimethylhexanoic acid;2-methylpyrazole-3-carboxamide has a molecular weight of 1114.35 g/mol, XLogP of 6.78, 35 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[2-[2-[2-[2-[2-[2-[(Z)-4-amino-3-[4-(3,3-dicyclopropylpropanoylamino)phenyl]-2-iminopent-3-enoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]pyridine-3-carboxamide;5,5-dimethylhexanoic acid;2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 177147064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).