5-amino-N-[[4-[[(2S)-1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide

C39H44N8O4 — CID 162663166

About 5-amino-N-[[4-[[(2S)-1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide

5-amino-N-[[4-[[(2S)-1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide (PubChem CID 162663166) has the molecular formula C39H44N8O4 and a molecular weight of 688.83 g/mol. Its IUPAC name is 5-amino-N-[[4-[[(2S)-1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-amino-N-[[4-[[(2S)-1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide
• PubChem CID: 162663166
• Molecular Formula: C39H44N8O4
• Molecular Weight: 688.83 g/mol
• Exact Mass: 688.35
• IUPAC Name: 5-amino-N-[[4-[[(2S)-1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide
• SMILES: Nc1c(C(=O)NCc2ccc(C(=O)N[C@@H](CCC3CCCCC3)C(=O)N3CCN(c4nc5ccccc5o4)CC3)cc2)cnn1-c1ccccc1
• InChI: InChI=1S/C39H44N8O4/c40-35-31(26-42-47(35)30-11-5-2-6-12-30)37(49)41-25-28-15-18-29(19-16-28)36(48)43-33(20-17-27-9-3-1-4-10-27)38(50)45-21-23-46(24-22-45)39-44-32-13-7-8-14-34(32)51-39/h2,5-8,11-16,18-19,26-27,33H,1,3-4,9-10,17,20-25,40H2,(H,41,49)(H,43,48)/t33-/m0/s1
• InChIKey: QKJPGUOUNQFJTH-XIFFEERXSA-N
• XLogP: 5.33
• TPSA: 151.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.83
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[[4-[[(2S)-1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide?

The IUPAC name of 5-amino-N-[[4-[[(2S)-1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide (CID 162663166) is 5-amino-N-[[4-[[(2S)-1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide.

What is the SMILES notation for 5-amino-N-[[4-[[(2S)-1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide?

The canonical SMILES for 5-amino-N-[[4-[[(2S)-1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide is Nc1c(C(=O)NCc2ccc(C(=O)N[C@@H](CCC3CCCCC3)C(=O)N3CCN(c4nc5ccccc5o4)CC3)cc2)cnn1-c1ccccc1.

What is the InChIKey of 5-amino-N-[[4-[[(2S)-1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide?

The InChIKey is QKJPGUOUNQFJTH-XIFFEERXSA-N. The full InChI is InChI=1S/C39H44N8O4/c40-35-31(26-42-47(35)30-11-5-2-6-12-30)37(49)41-25-28-15-18-29(19-16-28)36(48)43-33(20-17-27-9-3-1-4-10-27)38(50)45-21-23-46(24-22-45)39-44-32-13-7-8-14-34(32)51-39/h2,5-8,11-16,18-19,26-27,33H,1,3-4,9-10,17,20-25,40H2,(H,41,49)(H,43,48)/t33-/m0/s1.

What are the key properties of 5-amino-N-[[4-[[(2S)-1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide?

5-amino-N-[[4-[[(2S)-1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide has a molecular weight of 688.83 g/mol, XLogP of 5.33, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-N-[[4-[[(2S)-1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 162663166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).