2-[2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]-3-[4-[1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-6-oxo-5-[2-oxo-2-[(1-propan-2-ylpyrazol-4-yl)amino]ethyl]pyrimidin-2-yl]butyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-6-oxopyrimidin-5-yl]-N-(1H-pyrazol-4-yl)acetamide

C73H86N14O12S2 — CID 170413330

About 2-[2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]-3-[4-[1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-6-oxo-5-[2-oxo-2-[(1-propan-2-ylpyrazol-4-yl)amino]ethyl]pyrimidin-2-yl]butyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-6-oxopyrimidin-5-yl]-N-(1H-pyrazol-4-yl)acetamide

2-[2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]-3-[4-[1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-6-oxo-5-[2-oxo-2-[(1-propan-2-ylpyrazol-4-yl)amino]ethyl]pyrimidin-2-yl]butyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-6-oxopyrimidin-5-yl]-N-(1H-pyrazol-4-yl)acetamide (PubChem CID 170413330) has the molecular formula C73H86N14O12S2 and a molecular weight of 1415.71 g/mol. Its IUPAC name is 2-[2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]-3-[4-[1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-6-oxo-5-[2-oxo-2-[(1-propan-2-ylpyrazol-4-yl)amino]ethyl]pyrimidin-2-yl]butyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-6-oxopyrimidin-5-yl]-N-(1H-pyrazol-4-yl)acetamide.

Molecular Properties

• Compound Name: 2-[2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]-3-[4-[1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-6-oxo-5-[2-oxo-2-[(1-propan-2-ylpyrazol-4-yl)amino]ethyl]pyrimidin-2-yl]butyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-6-oxopyrimidin-5-yl]-N-(1H-pyrazol-4-yl)acetamide
• PubChem CID: 170413330
• Molecular Formula: C73H86N14O12S2
• Molecular Weight: 1415.71 g/mol
• Exact Mass: 1414.60
• IUPAC Name: 2-[2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]-3-[4-[1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-6-oxo-5-[2-oxo-2-[(1-propan-2-ylpyrazol-4-yl)amino]ethyl]pyrimidin-2-yl]butyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-6-oxopyrimidin-5-yl]-N-(1H-pyrazol-4-yl)acetamide
• SMILES: CCCCc1nc(C)c(CC(=O)Nc2cn[nH]c2)c(=O)n1Cc1ccc(-c2cccc(CCCCc3nc(C)c(CC(=O)Nc4cnn(C(C)C)c4)c(=O)n3Cc3ccc(-c4ccccc4S(=O)(=O)Nc4noc(C)c4C)c(COCC)c3)c2S(=O)(=O)Nc2noc(C)c2C)c(COCC)c1
• InChI: InChI=1S/C73H86N14O12S2/c1-12-15-26-65-77-47(8)62(34-67(88)79-56-36-74-75-37-56)72(90)85(65)39-52-29-31-59(55(33-52)43-97-14-3)61-24-20-22-53(69(61)101(94,95)84-71-46(7)50(11)99-82-71)21-16-19-27-66-78-48(9)63(35-68(89)80-57-38-76-87(41-57)44(4)5)73(91)86(66)40-51-28-30-58(54(32-51)42-96-13-2)60-23-17-18-25-64(60)100(92,93)83-70-45(6)49(10)98-81-70/h17-18,20,22-25,28-33,36-38,41,44H,12-16,19,21,26-27,34-35,39-40,42-43H2,1-11H3,(H,74,75)(H,79,88)(H,80,89)(H,81,83)(H,82,84)
• InChIKey: OOSDLUSJZRELLT-UHFFFAOYSA-N
• XLogP: 11.50
• TPSA: 337.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 33
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1415.71
LogP ≤ 5	11.50
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 2-[2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]-3-[4-[1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-6-oxo-5-[2-oxo-2-[(1-propan-2-ylpyrazol-4-yl)amino]ethyl]pyrimidin-2-yl]butyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-6-oxopyrimidin-5-yl]-N-(1H-pyrazol-4-yl)acetamide?

The IUPAC name of 2-[2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]-3-[4-[1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-6-oxo-5-[2-oxo-2-[(1-propan-2-ylpyrazol-4-yl)amino]ethyl]pyrimidin-2-yl]butyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-6-oxopyrimidin-5-yl]-N-(1H-pyrazol-4-yl)acetamide (CID 170413330) is 2-[2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]-3-[4-[1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-6-oxo-5-[2-oxo-2-[(1-propan-2-ylpyrazol-4-yl)amino]ethyl]pyrimidin-2-yl]butyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-6-oxopyrimidin-5-yl]-N-(1H-pyrazol-4-yl)acetamide.

What is the SMILES notation for 2-[2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]-3-[4-[1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-6-oxo-5-[2-oxo-2-[(1-propan-2-ylpyrazol-4-yl)amino]ethyl]pyrimidin-2-yl]butyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-6-oxopyrimidin-5-yl]-N-(1H-pyrazol-4-yl)acetamide?

The canonical SMILES for 2-[2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]-3-[4-[1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-6-oxo-5-[2-oxo-2-[(1-propan-2-ylpyrazol-4-yl)amino]ethyl]pyrimidin-2-yl]butyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-6-oxopyrimidin-5-yl]-N-(1H-pyrazol-4-yl)acetamide is CCCCc1nc(C)c(CC(=O)Nc2cn[nH]c2)c(=O)n1Cc1ccc(-c2cccc(CCCCc3nc(C)c(CC(=O)Nc4cnn(C(C)C)c4)c(=O)n3Cc3ccc(-c4ccccc4S(=O)(=O)Nc4noc(C)c4C)c(COCC)c3)c2S(=O)(=O)Nc2noc(C)c2C)c(COCC)c1.

What is the InChIKey of 2-[2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]-3-[4-[1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-6-oxo-5-[2-oxo-2-[(1-propan-2-ylpyrazol-4-yl)amino]ethyl]pyrimidin-2-yl]butyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-6-oxopyrimidin-5-yl]-N-(1H-pyrazol-4-yl)acetamide?

The InChIKey is OOSDLUSJZRELLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H86N14O12S2/c1-12-15-26-65-77-47(8)62(34-67(88)79-56-36-74-75-37-56)72(90)85(65)39-52-29-31-59(55(33-52)43-97-14-3)61-24-20-22-53(69(61)101(94,95)84-71-46(7)50(11)99-82-71)21-16-19-27-66-78-48(9)63(35-68(89)80-57-38-76-87(41-57)44(4)5)73(91)86(66)40-51-28-30-58(54(32-51)42-96-13-2)60-23-17-18-25-64(60)100(92,93)83-70-45(6)49(10)98-81-70/h17-18,20,22-25,28-33,36-38,41,44H,12-16,19,21,26-27,34-35,39-40,42-43H2,1-11H3,(H,74,75)(H,79,88)(H,80,89)(H,81,83)(H,82,84).

What are the key properties of 2-[2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]-3-[4-[1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-6-oxo-5-[2-oxo-2-[(1-propan-2-ylpyrazol-4-yl)amino]ethyl]pyrimidin-2-yl]butyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-6-oxopyrimidin-5-yl]-N-(1H-pyrazol-4-yl)acetamide?

2-[2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]-3-[4-[1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-6-oxo-5-[2-oxo-2-[(1-propan-2-ylpyrazol-4-yl)amino]ethyl]pyrimidin-2-yl]butyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-6-oxopyrimidin-5-yl]-N-(1H-pyrazol-4-yl)acetamide has a molecular weight of 1415.71 g/mol, XLogP of 11.50, 33 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]-3-[4-[1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-6-oxo-5-[2-oxo-2-[(1-propan-2-ylpyrazol-4-yl)amino]ethyl]pyrimidin-2-yl]butyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-6-oxopyrimidin-5-yl]-N-(1H-pyrazol-4-yl)acetamide is sourced from PubChem (CID 170413330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).