(2S,4R)-1-[2-[[2-[2-[3-[4-[3-[ethyl(oxan-4-yl)amino]-5-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-4-methylphenyl]phenyl]prop-2-ynoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C59H73N7O10S — CID 174201492

About (2S,4R)-1-[2-[[2-[2-[3-[4-[3-[ethyl(oxan-4-yl)amino]-5-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-4-methylphenyl]phenyl]prop-2-ynoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[2-[[2-[2-[3-[4-[3-[ethyl(oxan-4-yl)amino]-5-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-4-methylphenyl]phenyl]prop-2-ynoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 174201492) has the molecular formula C59H73N7O10S and a molecular weight of 1072.34 g/mol. Its IUPAC name is (2S,4R)-1-[2-[[2-[2-[3-[4-[3-[ethyl(oxan-4-yl)amino]-5-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-4-methylphenyl]phenyl]prop-2-ynoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-[[2-[2-[3-[4-[3-[ethyl(oxan-4-yl)amino]-5-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-4-methylphenyl]phenyl]prop-2-ynoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 174201492
• Molecular Formula: C59H73N7O10S
• Molecular Weight: 1072.34 g/mol
• Exact Mass: 1071.51
• IUPAC Name: (2S,4R)-1-[2-[[2-[2-[3-[4-[3-[ethyl(oxan-4-yl)amino]-5-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-4-methylphenyl]phenyl]prop-2-ynoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: CCN(c1cc(-c2ccc(C#CCOCCOCC(=O)NC(C(=O)N3C[C@H](O)C[C@H]3C(=O)NC(C)c3ccc(-c4scnc4C)cc3)C(C)(C)C)cc2)cc(C(=O)NCc2c(OC)cc(C)[nH]c2=O)c1C)C1CCOCC1
• InChI: InChI=1S/C59H73N7O10S/c1-10-65(45-21-24-75-25-22-45)49-30-44(29-47(37(49)3)55(69)60-32-48-51(73-9)28-36(2)62-56(48)70)42-15-13-40(14-16-42)12-11-23-74-26-27-76-34-52(68)64-54(59(6,7)8)58(72)66-33-46(67)31-50(66)57(71)63-38(4)41-17-19-43(20-18-41)53-39(5)61-35-77-53/h13-20,28-30,35,38,45-46,50,54,67H,10,21-27,31-34H2,1-9H3,(H,60,69)(H,62,70)(H,63,71)(H,64,68)/t38?,46-,50+,54?/m1/s1
• InChIKey: QKRBUTGOUOQVCF-SSBOMYHPSA-N
• XLogP: 6.79
• TPSA: 213.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1072.34
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[[2-[2-[3-[4-[3-[ethyl(oxan-4-yl)amino]-5-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-4-methylphenyl]phenyl]prop-2-ynoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[2-[[2-[2-[3-[4-[3-[ethyl(oxan-4-yl)amino]-5-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-4-methylphenyl]phenyl]prop-2-ynoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 174201492) is (2S,4R)-1-[2-[[2-[2-[3-[4-[3-[ethyl(oxan-4-yl)amino]-5-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-4-methylphenyl]phenyl]prop-2-ynoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[2-[[2-[2-[3-[4-[3-[ethyl(oxan-4-yl)amino]-5-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-4-methylphenyl]phenyl]prop-2-ynoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[2-[[2-[2-[3-[4-[3-[ethyl(oxan-4-yl)amino]-5-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-4-methylphenyl]phenyl]prop-2-ynoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is CCN(c1cc(-c2ccc(C#CCOCCOCC(=O)NC(C(=O)N3C[C@H](O)C[C@H]3C(=O)NC(C)c3ccc(-c4scnc4C)cc3)C(C)(C)C)cc2)cc(C(=O)NCc2c(OC)cc(C)[nH]c2=O)c1C)C1CCOCC1.

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

The InChIKey is QKRBUTGOUOQVCF-SSBOMYHPSA-N. The full InChI is InChI=1S/C59H73N7O10S/c1-10-65(45-21-24-75-25-22-45)49-30-44(29-47(37(49)3)55(69)60-32-48-51(73-9)28-36(2)62-56(48)70)42-15-13-40(14-16-42)12-11-23-74-26-27-76-34-52(68)64-54(59(6,7)8)58(72)66-33-46(67)31-50(66)57(71)63-38(4)41-17-19-43(20-18-41)53-39(5)61-35-77-53/h13-20,28-30,35,38,45-46,50,54,67H,10,21-27,31-34H2,1-9H3,(H,60,69)(H,62,70)(H,63,71)(H,64,68)/t38?,46-,50+,54?/m1/s1.

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

(2S,4R)-1-[2-[[2-[2-[3-[4-[3-[ethyl(oxan-4-yl)amino]-5-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-4-methylphenyl]phenyl]prop-2-ynoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1072.34 g/mol, XLogP of 6.79, 20 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-[[2-[2-[3-[4-[3-[ethyl(oxan-4-yl)amino]-5-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-4-methylphenyl]phenyl]prop-2-ynoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 174201492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).