3-(3-acetamidophenyl)-N-[2-[2-[[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]amino]-2-oxoethoxy]phenyl]-3-hydroxypropanamide

C33H42ClN7O5 — CID 20689992

About 3-(3-acetamidophenyl)-N-[2-[2-[[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]amino]-2-oxoethoxy]phenyl]-3-hydroxypropanamide

3-(3-acetamidophenyl)-N-[2-[2-[[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]amino]-2-oxoethoxy]phenyl]-3-hydroxypropanamide (PubChem CID 20689992) has the molecular formula C33H42ClN7O5 and a molecular weight of 652.20 g/mol. Its IUPAC name is 3-(3-acetamidophenyl)-N-[2-[2-[[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]amino]-2-oxoethoxy]phenyl]-3-hydroxypropanamide.

Molecular Properties

• Compound Name: 3-(3-acetamidophenyl)-N-[2-[2-[[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]amino]-2-oxoethoxy]phenyl]-3-hydroxypropanamide
• PubChem CID: 20689992
• Molecular Formula: C33H42ClN7O5
• Molecular Weight: 652.20 g/mol
• Exact Mass: 651.29
• IUPAC Name: 3-(3-acetamidophenyl)-N-[2-[2-[[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]amino]-2-oxoethoxy]phenyl]-3-hydroxypropanamide
• SMILES: CC(=O)Nc1cccc(C(O)CC(=O)Nc2ccccc2OCC(=O)NC(C)(C)C(C)(C)c2nnc3c(Cl)c(C(C)(C)C)[nH]n23)c1
• InChI: InChI=1S/C33H42ClN7O5/c1-19(42)35-21-13-11-12-20(16-21)23(43)17-25(44)36-22-14-9-10-15-24(22)46-18-26(45)37-33(7,8)32(5,6)30-39-38-29-27(34)28(31(2,3)4)40-41(29)30/h9-16,23,40,43H,17-18H2,1-8H3,(H,35,42)(H,36,44)(H,37,45)
• InChIKey: QJBPFSIBAJGKQS-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 162.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.20
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-(3-acetamidophenyl)-N-[2-[2-[[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]amino]-2-oxoethoxy]phenyl]-3-hydroxypropanamide?

The IUPAC name of 3-(3-acetamidophenyl)-N-[2-[2-[[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]amino]-2-oxoethoxy]phenyl]-3-hydroxypropanamide (CID 20689992) is 3-(3-acetamidophenyl)-N-[2-[2-[[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]amino]-2-oxoethoxy]phenyl]-3-hydroxypropanamide.

What is the SMILES notation for 3-(3-acetamidophenyl)-N-[2-[2-[[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]amino]-2-oxoethoxy]phenyl]-3-hydroxypropanamide?

The canonical SMILES for 3-(3-acetamidophenyl)-N-[2-[2-[[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]amino]-2-oxoethoxy]phenyl]-3-hydroxypropanamide is CC(=O)Nc1cccc(C(O)CC(=O)Nc2ccccc2OCC(=O)NC(C)(C)C(C)(C)c2nnc3c(Cl)c(C(C)(C)C)[nH]n23)c1.

What is the InChIKey of 3-(3-acetamidophenyl)-N-[2-[2-[[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]amino]-2-oxoethoxy]phenyl]-3-hydroxypropanamide?

The InChIKey is QJBPFSIBAJGKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42ClN7O5/c1-19(42)35-21-13-11-12-20(16-21)23(43)17-25(44)36-22-14-9-10-15-24(22)46-18-26(45)37-33(7,8)32(5,6)30-39-38-29-27(34)28(31(2,3)4)40-41(29)30/h9-16,23,40,43H,17-18H2,1-8H3,(H,35,42)(H,36,44)(H,37,45).

What are the key properties of 3-(3-acetamidophenyl)-N-[2-[2-[[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]amino]-2-oxoethoxy]phenyl]-3-hydroxypropanamide?

3-(3-acetamidophenyl)-N-[2-[2-[[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]amino]-2-oxoethoxy]phenyl]-3-hydroxypropanamide has a molecular weight of 652.20 g/mol, XLogP of 5.28, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-acetamidophenyl)-N-[2-[2-[[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]amino]-2-oxoethoxy]phenyl]-3-hydroxypropanamide is sourced from PubChem (CID 20689992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).