N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-5-[4-[4-[2-[3-[(4R)-4-hydroxy-1-[3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidin-2-yl]-3-oxopropyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]butoxy]phenyl]-2-methylbenzamide

C64H76N6O8S — CID 163616897

About N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-5-[4-[4-[2-[3-[(4R)-4-hydroxy-1-[3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidin-2-yl]-3-oxopropyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]butoxy]phenyl]-2-methylbenzamide

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-5-[4-[4-[2-[3-[(4R)-4-hydroxy-1-[3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidin-2-yl]-3-oxopropyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]butoxy]phenyl]-2-methylbenzamide (PubChem CID 163616897) has the molecular formula C64H76N6O8S and a molecular weight of 1089.41 g/mol. Its IUPAC name is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-5-[4-[4-[2-[3-[(4R)-4-hydroxy-1-[3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidin-2-yl]-3-oxopropyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]butoxy]phenyl]-2-methylbenzamide.

Molecular Properties

• Compound Name: N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-5-[4-[4-[2-[3-[(4R)-4-hydroxy-1-[3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidin-2-yl]-3-oxopropyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]butoxy]phenyl]-2-methylbenzamide
• PubChem CID: 163616897
• Molecular Formula: C64H76N6O8S
• Molecular Weight: 1089.41 g/mol
• Exact Mass: 1088.54
• IUPAC Name: N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-5-[4-[4-[2-[3-[(4R)-4-hydroxy-1-[3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidin-2-yl]-3-oxopropyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]butoxy]phenyl]-2-methylbenzamide
• SMILES: C=C1c2ccccc2CN1C(C(=O)N1C[C@H](O)CC1C(=O)CCc1ccc(-c2scnc2C)cc1OCCCCOc1ccc(-c2cc(C(=O)NCc3c(C)cc(C)[nH]c3=O)c(C)c(N(CC)C3CCOCC3)c2)cc1)C(C)C
• InChI: InChI=1S/C64H76N6O8S/c1-9-68(50-24-28-76-29-25-50)56-32-49(31-54(42(56)6)62(73)65-35-55-40(4)30-41(5)67-63(55)74)45-18-21-52(22-19-45)77-26-12-13-27-78-59-33-47(61-43(7)66-38-79-61)17-16-46(59)20-23-58(72)57-34-51(71)37-70(57)64(75)60(39(2)3)69-36-48-14-10-11-15-53(48)44(69)8/h10-11,14-19,21-22,30-33,38-39,50-51,57,60,71H,8-9,12-13,20,23-29,34-37H2,1-7H3,(H,65,73)(H,67,74)/t51-,57?,60?/m1/s1
• InChIKey: FLZKCRRYDJNUSI-JMFAGMNQSA-N
• XLogP: 10.55
• TPSA: 166.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1089.41
LogP ≤ 5	10.55
H-Bond Donors ≤ 5	3
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 N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-5-[4-[4-[2-[3-[(4R)-4-hydroxy-1-[3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidin-2-yl]-3-oxopropyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]butoxy]phenyl]-2-methylbenzamide?

The IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-5-[4-[4-[2-[3-[(4R)-4-hydroxy-1-[3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidin-2-yl]-3-oxopropyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]butoxy]phenyl]-2-methylbenzamide (CID 163616897) is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-5-[4-[4-[2-[3-[(4R)-4-hydroxy-1-[3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidin-2-yl]-3-oxopropyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]butoxy]phenyl]-2-methylbenzamide.

What is the SMILES notation for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-5-[4-[4-[2-[3-[(4R)-4-hydroxy-1-[3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidin-2-yl]-3-oxopropyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]butoxy]phenyl]-2-methylbenzamide?

The canonical SMILES for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-5-[4-[4-[2-[3-[(4R)-4-hydroxy-1-[3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidin-2-yl]-3-oxopropyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]butoxy]phenyl]-2-methylbenzamide is C=C1c2ccccc2CN1C(C(=O)N1C[C@H](O)CC1C(=O)CCc1ccc(-c2scnc2C)cc1OCCCCOc1ccc(-c2cc(C(=O)NCc3c(C)cc(C)[nH]c3=O)c(C)c(N(CC)C3CCOCC3)c2)cc1)C(C)C.

What is the InChIKey of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-5-[4-[4-[2-[3-[(4R)-4-hydroxy-1-[3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidin-2-yl]-3-oxopropyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]butoxy]phenyl]-2-methylbenzamide?

The InChIKey is FLZKCRRYDJNUSI-JMFAGMNQSA-N. The full InChI is InChI=1S/C64H76N6O8S/c1-9-68(50-24-28-76-29-25-50)56-32-49(31-54(42(56)6)62(73)65-35-55-40(4)30-41(5)67-63(55)74)45-18-21-52(22-19-45)77-26-12-13-27-78-59-33-47(61-43(7)66-38-79-61)17-16-46(59)20-23-58(72)57-34-51(71)37-70(57)64(75)60(39(2)3)69-36-48-14-10-11-15-53(48)44(69)8/h10-11,14-19,21-22,30-33,38-39,50-51,57,60,71H,8-9,12-13,20,23-29,34-37H2,1-7H3,(H,65,73)(H,67,74)/t51-,57?,60?/m1/s1.

What are the key properties of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-5-[4-[4-[2-[3-[(4R)-4-hydroxy-1-[3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidin-2-yl]-3-oxopropyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]butoxy]phenyl]-2-methylbenzamide?

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-5-[4-[4-[2-[3-[(4R)-4-hydroxy-1-[3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidin-2-yl]-3-oxopropyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]butoxy]phenyl]-2-methylbenzamide has a molecular weight of 1089.41 g/mol, XLogP of 10.55, 22 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-5-[4-[4-[2-[3-[(4R)-4-hydroxy-1-[3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidin-2-yl]-3-oxopropyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]butoxy]phenyl]-2-methylbenzamide is sourced from PubChem (CID 163616897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).