(2S,4R)-1-[(2S)-2-[[2-[3-[4-[3-[[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]methyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C56H73N7O8S — CID 166875779

About (2S,4R)-1-[(2S)-2-[[2-[3-[4-[3-[[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]methyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[[2-[3-[4-[3-[[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]methyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 166875779) has the molecular formula C56H73N7O8S and a molecular weight of 1004.31 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[2-[3-[4-[3-[[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]methyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]propoxy]acetyl]amino]-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-[(2S)-2-[[2-[3-[4-[3-[[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]methyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 166875779
• Molecular Formula: C56H73N7O8S
• Molecular Weight: 1004.31 g/mol
• Exact Mass: 1003.52
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[2-[3-[4-[3-[[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]methyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: CCN(c1cc(-c2ccc(OCCCOCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)cc2)cc(CNCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
• InChI: InChI=1S/C56H73N7O8S/c1-9-62(44-19-23-69-24-20-44)48-27-42(26-43(37(48)4)30-57-31-47-35(2)25-36(3)60-53(47)66)40-15-17-46(18-16-40)71-22-10-21-70-33-50(65)61-52(56(6,7)8)55(68)63-32-45(64)28-49(63)54(67)58-29-39-11-13-41(14-12-39)51-38(5)59-34-72-51/h11-18,25-27,34,44-45,49,52,57,64H,9-10,19-24,28-33H2,1-8H3,(H,58,67)(H,60,66)(H,61,65)/t45-,49+,52-/m1/s1
• InChIKey: IABXTDPKCUQXHY-JADROAOTSA-N
• XLogP: 7.29
• TPSA: 187.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1004.31
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	5
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 (2S,4R)-1-[(2S)-2-[[2-[3-[4-[3-[[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]methyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]propoxy]acetyl]amino]-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-[(2S)-2-[[2-[3-[4-[3-[[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]methyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 166875779) is (2S,4R)-1-[(2S)-2-[[2-[3-[4-[3-[[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]methyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]propoxy]acetyl]amino]-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-[(2S)-2-[[2-[3-[4-[3-[[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]methyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]propoxy]acetyl]amino]-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-[(2S)-2-[[2-[3-[4-[3-[[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]methyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is CCN(c1cc(-c2ccc(OCCCOCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)cc2)cc(CNCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[[2-[3-[4-[3-[[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]methyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is IABXTDPKCUQXHY-JADROAOTSA-N. The full InChI is InChI=1S/C56H73N7O8S/c1-9-62(44-19-23-69-24-20-44)48-27-42(26-43(37(48)4)30-57-31-47-35(2)25-36(3)60-53(47)66)40-15-17-46(18-16-40)71-22-10-21-70-33-50(65)61-52(56(6,7)8)55(68)63-32-45(64)28-49(63)54(67)58-29-39-11-13-41(14-12-39)51-38(5)59-34-72-51/h11-18,25-27,34,44-45,49,52,57,64H,9-10,19-24,28-33H2,1-8H3,(H,58,67)(H,60,66)(H,61,65)/t45-,49+,52-/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[[2-[3-[4-[3-[[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]methyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[[2-[3-[4-[3-[[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]methyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1004.31 g/mol, XLogP of 7.29, 21 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[[2-[3-[4-[3-[[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]methyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 166875779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).