N-[1-[4-[5-methyl-4-[4-[5-[5-methyl-2-[4-[[3-phenyl-2-[[6-(6-pyridin-2-yl-2-pyridinyl)pyridine-3-carbonyl]amino]propanoyl]amino]phenyl]-1,3-thiazol-4-yl]-2-phenyl-1,3-thiazol-4-yl]-2-phenyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]anilino]-1-oxo-3-phenylpropan-2-yl]-6-(6-pyridin-2-yl-2-pyridinyl)pyridine-3-carboxamide

C88H64N14O4S4 — CID 177453757

About N-[1-[4-[5-methyl-4-[4-[5-[5-methyl-2-[4-[[3-phenyl-2-[[6-(6-pyridin-2-yl-2-pyridinyl)pyridine-3-carbonyl]amino]propanoyl]amino]phenyl]-1,3-thiazol-4-yl]-2-phenyl-1,3-thiazol-4-yl]-2-phenyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]anilino]-1-oxo-3-phenylpropan-2-yl]-6-(6-pyridin-2-yl-2-pyridinyl)pyridine-3-carboxamide

N-[1-[4-[5-methyl-4-[4-[5-[5-methyl-2-[4-[[3-phenyl-2-[[6-(6-pyridin-2-yl-2-pyridinyl)pyridine-3-carbonyl]amino]propanoyl]amino]phenyl]-1,3-thiazol-4-yl]-2-phenyl-1,3-thiazol-4-yl]-2-phenyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]anilino]-1-oxo-3-phenylpropan-2-yl]-6-(6-pyridin-2-yl-2-pyridinyl)pyridine-3-carboxamide (PubChem CID 177453757) has the molecular formula C88H64N14O4S4 and a molecular weight of 1509.84 g/mol. Its IUPAC name is N-[1-[4-[5-methyl-4-[4-[5-[5-methyl-2-[4-[[3-phenyl-2-[[6-(6-pyridin-2-yl-2-pyridinyl)pyridine-3-carbonyl]amino]propanoyl]amino]phenyl]-1,3-thiazol-4-yl]-2-phenyl-1,3-thiazol-4-yl]-2-phenyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]anilino]-1-oxo-3-phenylpropan-2-yl]-6-(6-pyridin-2-yl-2-pyridinyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-[4-[5-methyl-4-[4-[5-[5-methyl-2-[4-[[3-phenyl-2-[[6-(6-pyridin-2-yl-2-pyridinyl)pyridine-3-carbonyl]amino]propanoyl]amino]phenyl]-1,3-thiazol-4-yl]-2-phenyl-1,3-thiazol-4-yl]-2-phenyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]anilino]-1-oxo-3-phenylpropan-2-yl]-6-(6-pyridin-2-yl-2-pyridinyl)pyridine-3-carboxamide
• PubChem CID: 177453757
• Molecular Formula: C88H64N14O4S4
• Molecular Weight: 1509.84 g/mol
• Exact Mass: 1508.41
• IUPAC Name: N-[1-[4-[5-methyl-4-[4-[5-[5-methyl-2-[4-[[3-phenyl-2-[[6-(6-pyridin-2-yl-2-pyridinyl)pyridine-3-carbonyl]amino]propanoyl]amino]phenyl]-1,3-thiazol-4-yl]-2-phenyl-1,3-thiazol-4-yl]-2-phenyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]anilino]-1-oxo-3-phenylpropan-2-yl]-6-(6-pyridin-2-yl-2-pyridinyl)pyridine-3-carboxamide
• SMILES: Cc1sc(-c2ccc(NC(=O)C(Cc3ccccc3)NC(=O)c3ccc(-c4cccc(-c5ccccn5)n4)nc3)cc2)nc1-c1sc(-c2ccccc2)nc1-c1nc(-c2ccccc2)sc1-c1nc(-c2ccc(NC(=O)C(Cc3ccccc3)NC(=O)c3ccc(-c4cccc(-c5ccccn5)n4)nc3)cc2)sc1C
• InChI: InChI=1S/C88H64N14O4S4/c1-53-75(99-85(107-53)59-35-41-63(42-36-59)93-83(105)73(49-55-21-7-3-8-22-55)97-81(103)61-39-45-67(91-51-61)71-33-19-31-69(95-71)65-29-15-17-47-89-65)79-77(101-87(109-79)57-25-11-5-12-26-57)78-80(110-88(102-78)58-27-13-6-14-28-58)76-54(2)108-86(100-76)60-37-43-64(44-38-60)94-84(106)74(50-56-23-9-4-10-24-56)98-82(104)62-40-46-68(92-52-62)72-34-20-32-70(96-72)66-30-16-18-48-90-66/h3-48,51-52,73-74H,49-50H2,1-2H3,(H,93,105)(H,94,106)(H,97,103)(H,98,104)
• InChIKey: VPGXXZIXSVEJGA-UHFFFAOYSA-N
• XLogP: 18.80
• TPSA: 245.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 23
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1509.84
LogP ≤ 5	18.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[5-methyl-4-[4-[5-[5-methyl-2-[4-[[3-phenyl-2-[[6-(6-pyridin-2-yl-2-pyridinyl)pyridine-3-carbonyl]amino]propanoyl]amino]phenyl]-1,3-thiazol-4-yl]-2-phenyl-1,3-thiazol-4-yl]-2-phenyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]anilino]-1-oxo-3-phenylpropan-2-yl]-6-(6-pyridin-2-yl-2-pyridinyl)pyridine-3-carboxamide?

The IUPAC name of N-[1-[4-[5-methyl-4-[4-[5-[5-methyl-2-[4-[[3-phenyl-2-[[6-(6-pyridin-2-yl-2-pyridinyl)pyridine-3-carbonyl]amino]propanoyl]amino]phenyl]-1,3-thiazol-4-yl]-2-phenyl-1,3-thiazol-4-yl]-2-phenyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]anilino]-1-oxo-3-phenylpropan-2-yl]-6-(6-pyridin-2-yl-2-pyridinyl)pyridine-3-carboxamide (CID 177453757) is N-[1-[4-[5-methyl-4-[4-[5-[5-methyl-2-[4-[[3-phenyl-2-[[6-(6-pyridin-2-yl-2-pyridinyl)pyridine-3-carbonyl]amino]propanoyl]amino]phenyl]-1,3-thiazol-4-yl]-2-phenyl-1,3-thiazol-4-yl]-2-phenyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]anilino]-1-oxo-3-phenylpropan-2-yl]-6-(6-pyridin-2-yl-2-pyridinyl)pyridine-3-carboxamide.

What is the SMILES notation for N-[1-[4-[5-methyl-4-[4-[5-[5-methyl-2-[4-[[3-phenyl-2-[[6-(6-pyridin-2-yl-2-pyridinyl)pyridine-3-carbonyl]amino]propanoyl]amino]phenyl]-1,3-thiazol-4-yl]-2-phenyl-1,3-thiazol-4-yl]-2-phenyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]anilino]-1-oxo-3-phenylpropan-2-yl]-6-(6-pyridin-2-yl-2-pyridinyl)pyridine-3-carboxamide?

The canonical SMILES for N-[1-[4-[5-methyl-4-[4-[5-[5-methyl-2-[4-[[3-phenyl-2-[[6-(6-pyridin-2-yl-2-pyridinyl)pyridine-3-carbonyl]amino]propanoyl]amino]phenyl]-1,3-thiazol-4-yl]-2-phenyl-1,3-thiazol-4-yl]-2-phenyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]anilino]-1-oxo-3-phenylpropan-2-yl]-6-(6-pyridin-2-yl-2-pyridinyl)pyridine-3-carboxamide is Cc1sc(-c2ccc(NC(=O)C(Cc3ccccc3)NC(=O)c3ccc(-c4cccc(-c5ccccn5)n4)nc3)cc2)nc1-c1sc(-c2ccccc2)nc1-c1nc(-c2ccccc2)sc1-c1nc(-c2ccc(NC(=O)C(Cc3ccccc3)NC(=O)c3ccc(-c4cccc(-c5ccccn5)n4)nc3)cc2)sc1C.

What is the InChIKey of N-[1-[4-[5-methyl-4-[4-[5-[5-methyl-2-[4-[[3-phenyl-2-[[6-(6-pyridin-2-yl-2-pyridinyl)pyridine-3-carbonyl]amino]propanoyl]amino]phenyl]-1,3-thiazol-4-yl]-2-phenyl-1,3-thiazol-4-yl]-2-phenyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]anilino]-1-oxo-3-phenylpropan-2-yl]-6-(6-pyridin-2-yl-2-pyridinyl)pyridine-3-carboxamide?

The InChIKey is VPGXXZIXSVEJGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H64N14O4S4/c1-53-75(99-85(107-53)59-35-41-63(42-36-59)93-83(105)73(49-55-21-7-3-8-22-55)97-81(103)61-39-45-67(91-51-61)71-33-19-31-69(95-71)65-29-15-17-47-89-65)79-77(101-87(109-79)57-25-11-5-12-26-57)78-80(110-88(102-78)58-27-13-6-14-28-58)76-54(2)108-86(100-76)60-37-43-64(44-38-60)94-84(106)74(50-56-23-9-4-10-24-56)98-82(104)62-40-46-68(92-52-62)72-34-20-32-70(96-72)66-30-16-18-48-90-66/h3-48,51-52,73-74H,49-50H2,1-2H3,(H,93,105)(H,94,106)(H,97,103)(H,98,104).

What are the key properties of N-[1-[4-[5-methyl-4-[4-[5-[5-methyl-2-[4-[[3-phenyl-2-[[6-(6-pyridin-2-yl-2-pyridinyl)pyridine-3-carbonyl]amino]propanoyl]amino]phenyl]-1,3-thiazol-4-yl]-2-phenyl-1,3-thiazol-4-yl]-2-phenyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]anilino]-1-oxo-3-phenylpropan-2-yl]-6-(6-pyridin-2-yl-2-pyridinyl)pyridine-3-carboxamide?

N-[1-[4-[5-methyl-4-[4-[5-[5-methyl-2-[4-[[3-phenyl-2-[[6-(6-pyridin-2-yl-2-pyridinyl)pyridine-3-carbonyl]amino]propanoyl]amino]phenyl]-1,3-thiazol-4-yl]-2-phenyl-1,3-thiazol-4-yl]-2-phenyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]anilino]-1-oxo-3-phenylpropan-2-yl]-6-(6-pyridin-2-yl-2-pyridinyl)pyridine-3-carboxamide has a molecular weight of 1509.84 g/mol, XLogP of 18.80, 23 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[5-methyl-4-[4-[5-[5-methyl-2-[4-[[3-phenyl-2-[[6-(6-pyridin-2-yl-2-pyridinyl)pyridine-3-carbonyl]amino]propanoyl]amino]phenyl]-1,3-thiazol-4-yl]-2-phenyl-1,3-thiazol-4-yl]-2-phenyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]anilino]-1-oxo-3-phenylpropan-2-yl]-6-(6-pyridin-2-yl-2-pyridinyl)pyridine-3-carboxamide is sourced from PubChem (CID 177453757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).