(2S,4R)-1-[(2R)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N-ethyl-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]anilino]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C78H113N9O17S — CID 170420484

About (2S,4R)-1-[(2R)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N-ethyl-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]anilino]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2R)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N-ethyl-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]anilino]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 170420484) has the molecular formula C78H113N9O17S and a molecular weight of 1480.87 g/mol. Its IUPAC name is (2S,4R)-1-[(2R)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N-ethyl-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]anilino]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2R)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N-ethyl-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]anilino]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 170420484
• Molecular Formula: C78H113N9O17S
• Molecular Weight: 1480.87 g/mol
• Exact Mass: 1479.80
• IUPAC Name: (2S,4R)-1-[(2R)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N-ethyl-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]anilino]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCN(C(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)N[C@@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1
• InChI: InChI=1S/C78H113N9O17S/c1-9-86(68-48-63(61-14-12-60(13-15-61)52-84-24-28-97-29-25-84)47-66(57(68)4)74(91)80-51-67-55(2)46-56(3)82-75(67)92)64-18-22-85(23-19-64)71(90)21-27-96-31-33-99-35-37-101-39-41-103-43-45-104-44-42-102-40-38-100-36-34-98-32-30-95-26-20-70(89)83-73(78(6,7)8)77(94)87-53-65(88)49-69(87)76(93)79-50-59-10-16-62(17-11-59)72-58(5)81-54-105-72/h10-17,46-48,54,64-65,69,73,88H,9,18-45,49-53H2,1-8H3,(H,79,93)(H,80,91)(H,82,92)(H,83,89)/t65-,69+,73+/m1/s1
• InChIKey: UAUWXTAJZMHXKG-NNKQGDARSA-N
• XLogP: 6.72
• TPSA: 292.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 45
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1480.87
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

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-[(2R)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N-ethyl-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]anilino]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2R)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N-ethyl-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]anilino]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 170420484) is (2S,4R)-1-[(2R)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N-ethyl-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]anilino]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2R)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N-ethyl-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]anilino]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2R)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N-ethyl-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]anilino]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCN(C(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)N[C@@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1.

What is the InChIKey of (2S,4R)-1-[(2R)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N-ethyl-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]anilino]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is UAUWXTAJZMHXKG-NNKQGDARSA-N. The full InChI is InChI=1S/C78H113N9O17S/c1-9-86(68-48-63(61-14-12-60(13-15-61)52-84-24-28-97-29-25-84)47-66(57(68)4)74(91)80-51-67-55(2)46-56(3)82-75(67)92)64-18-22-85(23-19-64)71(90)21-27-96-31-33-99-35-37-101-39-41-103-43-45-104-44-42-102-40-38-100-36-34-98-32-30-95-26-20-70(89)83-73(78(6,7)8)77(94)87-53-65(88)49-69(87)76(93)79-50-59-10-16-62(17-11-59)72-58(5)81-54-105-72/h10-17,46-48,54,64-65,69,73,88H,9,18-45,49-53H2,1-8H3,(H,79,93)(H,80,91)(H,82,92)(H,83,89)/t65-,69+,73+/m1/s1.

What are the key properties of (2S,4R)-1-[(2R)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N-ethyl-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]anilino]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2R)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N-ethyl-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]anilino]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1480.87 g/mol, XLogP of 6.72, 45 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2R)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N-ethyl-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]anilino]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170420484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).