(4R)-N-[[2-[2-[2-[4-[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]butoxy]ethoxy]ethoxy]-4-(5-methyl-3H-pyrrol-4-yl)phenyl]methyl]-4-hydroxy-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide

C67H83N7O11 — CID 135179440

About (4R)-N-[[2-[2-[2-[4-[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]butoxy]ethoxy]ethoxy]-4-(5-methyl-3H-pyrrol-4-yl)phenyl]methyl]-4-hydroxy-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide

(4R)-N-[[2-[2-[2-[4-[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]butoxy]ethoxy]ethoxy]-4-(5-methyl-3H-pyrrol-4-yl)phenyl]methyl]-4-hydroxy-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide (PubChem CID 135179440) has the molecular formula C67H83N7O11 and a molecular weight of 1162.44 g/mol. Its IUPAC name is (4R)-N-[[2-[2-[2-[4-[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]butoxy]ethoxy]ethoxy]-4-(5-methyl-3H-pyrrol-4-yl)phenyl]methyl]-4-hydroxy-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (4R)-N-[[2-[2-[2-[4-[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]butoxy]ethoxy]ethoxy]-4-(5-methyl-3H-pyrrol-4-yl)phenyl]methyl]-4-hydroxy-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 135179440
• Molecular Formula: C67H83N7O11
• Molecular Weight: 1162.44 g/mol
• Exact Mass: 1161.62
• IUPAC Name: (4R)-N-[[2-[2-[2-[4-[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]butoxy]ethoxy]ethoxy]-4-(5-methyl-3H-pyrrol-4-yl)phenyl]methyl]-4-hydroxy-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide
• SMILES: CCN(c1cc(-c2ccc(OCCCCOCCOCCOc3cc(C4=C(C)N=CC4)ccc3CNC(=O)C3C[C@@H](O)CN3C(=O)C(C(C)C)N3Cc4ccccc4C3=O)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
• InChI: InChI=1S/C67H83N7O11/c1-8-72(52-22-27-82-28-23-52)59-35-51(34-57(45(59)6)63(76)70-39-58-43(4)33-44(5)71-64(58)77)47-17-19-54(20-18-47)84-26-12-11-25-81-29-30-83-31-32-85-61-36-48(55-21-24-68-46(55)7)15-16-49(61)38-69-65(78)60-37-53(75)41-73(60)67(80)62(42(2)3)74-40-50-13-9-10-14-56(50)66(74)79/h9-10,13-20,24,33-36,42,52-53,60,62,75H,8,11-12,21-23,25-32,37-41H2,1-7H3,(H,69,78)(H,70,76)(H,71,77)/t53-,60?,62?/m1/s1
• InChIKey: XVVUXFBGVITKNY-NAWSSGRWSA-N
• XLogP: 8.64
• TPSA: 213.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 27
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1162.44
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-N-[[2-[2-[2-[4-[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]butoxy]ethoxy]ethoxy]-4-(5-methyl-3H-pyrrol-4-yl)phenyl]methyl]-4-hydroxy-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (4R)-N-[[2-[2-[2-[4-[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]butoxy]ethoxy]ethoxy]-4-(5-methyl-3H-pyrrol-4-yl)phenyl]methyl]-4-hydroxy-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide (CID 135179440) is (4R)-N-[[2-[2-[2-[4-[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]butoxy]ethoxy]ethoxy]-4-(5-methyl-3H-pyrrol-4-yl)phenyl]methyl]-4-hydroxy-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (4R)-N-[[2-[2-[2-[4-[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]butoxy]ethoxy]ethoxy]-4-(5-methyl-3H-pyrrol-4-yl)phenyl]methyl]-4-hydroxy-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (4R)-N-[[2-[2-[2-[4-[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]butoxy]ethoxy]ethoxy]-4-(5-methyl-3H-pyrrol-4-yl)phenyl]methyl]-4-hydroxy-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide is CCN(c1cc(-c2ccc(OCCCCOCCOCCOc3cc(C4=C(C)N=CC4)ccc3CNC(=O)C3C[C@@H](O)CN3C(=O)C(C(C)C)N3Cc4ccccc4C3=O)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1.

What is the InChIKey of (4R)-N-[[2-[2-[2-[4-[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]butoxy]ethoxy]ethoxy]-4-(5-methyl-3H-pyrrol-4-yl)phenyl]methyl]-4-hydroxy-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide?

The InChIKey is XVVUXFBGVITKNY-NAWSSGRWSA-N. The full InChI is InChI=1S/C67H83N7O11/c1-8-72(52-22-27-82-28-23-52)59-35-51(34-57(45(59)6)63(76)70-39-58-43(4)33-44(5)71-64(58)77)47-17-19-54(20-18-47)84-26-12-11-25-81-29-30-83-31-32-85-61-36-48(55-21-24-68-46(55)7)15-16-49(61)38-69-65(78)60-37-53(75)41-73(60)67(80)62(42(2)3)74-40-50-13-9-10-14-56(50)66(74)79/h9-10,13-20,24,33-36,42,52-53,60,62,75H,8,11-12,21-23,25-32,37-41H2,1-7H3,(H,69,78)(H,70,76)(H,71,77)/t53-,60?,62?/m1/s1.

What are the key properties of (4R)-N-[[2-[2-[2-[4-[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]butoxy]ethoxy]ethoxy]-4-(5-methyl-3H-pyrrol-4-yl)phenyl]methyl]-4-hydroxy-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide?

(4R)-N-[[2-[2-[2-[4-[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]butoxy]ethoxy]ethoxy]-4-(5-methyl-3H-pyrrol-4-yl)phenyl]methyl]-4-hydroxy-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 1162.44 g/mol, XLogP of 8.64, 27 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-N-[[2-[2-[2-[4-[4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]butoxy]ethoxy]ethoxy]-4-(5-methyl-3H-pyrrol-4-yl)phenyl]methyl]-4-hydroxy-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 135179440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).