N-[(2S)-butan-2-yl]-2-[(4S)-3-tert-butyl-1-(2,4-dimethylphenyl)-4-(2-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide

C31H40N4O3S — CID 98376964

About N-[(2S)-butan-2-yl]-2-[(4S)-3-tert-butyl-1-(2,4-dimethylphenyl)-4-(2-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide

N-[(2S)-butan-2-yl]-2-[(4S)-3-tert-butyl-1-(2,4-dimethylphenyl)-4-(2-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide (PubChem CID 98376964) has the molecular formula C31H40N4O3S and a molecular weight of 548.75 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-2-[(4S)-3-tert-butyl-1-(2,4-dimethylphenyl)-4-(2-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S)-butan-2-yl]-2-[(4S)-3-tert-butyl-1-(2,4-dimethylphenyl)-4-(2-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide
• PubChem CID: 98376964
• Molecular Formula: C31H40N4O3S
• Molecular Weight: 548.75 g/mol
• Exact Mass: 548.28
• IUPAC Name: N-[(2S)-butan-2-yl]-2-[(4S)-3-tert-butyl-1-(2,4-dimethylphenyl)-4-(2-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide
• SMILES: CC[C@H](C)NC(=O)CN1C(=O)CS[C@H](c2ccccc2OC)c2c(C(C)(C)C)nn(-c3ccc(C)cc3C)c21
• InChI: InChI=1S/C31H40N4O3S/c1-9-21(4)32-25(36)17-34-26(37)18-39-28(22-12-10-11-13-24(22)38-8)27-29(31(5,6)7)33-35(30(27)34)23-15-14-19(2)16-20(23)3/h10-16,21,28H,9,17-18H2,1-8H3,(H,32,36)/t21-,28+/m0/s1
• InChIKey: LWSAVGOGLHGLIT-RBTNQOKQSA-N
• XLogP: 5.88
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.75
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-2-[(4S)-3-tert-butyl-1-(2,4-dimethylphenyl)-4-(2-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide?

The IUPAC name of N-[(2S)-butan-2-yl]-2-[(4S)-3-tert-butyl-1-(2,4-dimethylphenyl)-4-(2-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide (CID 98376964) is N-[(2S)-butan-2-yl]-2-[(4S)-3-tert-butyl-1-(2,4-dimethylphenyl)-4-(2-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide.

What is the SMILES notation for N-[(2S)-butan-2-yl]-2-[(4S)-3-tert-butyl-1-(2,4-dimethylphenyl)-4-(2-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide?

The canonical SMILES for N-[(2S)-butan-2-yl]-2-[(4S)-3-tert-butyl-1-(2,4-dimethylphenyl)-4-(2-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide is CC[C@H](C)NC(=O)CN1C(=O)CS[C@H](c2ccccc2OC)c2c(C(C)(C)C)nn(-c3ccc(C)cc3C)c21.

What is the InChIKey of N-[(2S)-butan-2-yl]-2-[(4S)-3-tert-butyl-1-(2,4-dimethylphenyl)-4-(2-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide?

The InChIKey is LWSAVGOGLHGLIT-RBTNQOKQSA-N. The full InChI is InChI=1S/C31H40N4O3S/c1-9-21(4)32-25(36)17-34-26(37)18-39-28(22-12-10-11-13-24(22)38-8)27-29(31(5,6)7)33-35(30(27)34)23-15-14-19(2)16-20(23)3/h10-16,21,28H,9,17-18H2,1-8H3,(H,32,36)/t21-,28+/m0/s1.

What are the key properties of N-[(2S)-butan-2-yl]-2-[(4S)-3-tert-butyl-1-(2,4-dimethylphenyl)-4-(2-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide?

N-[(2S)-butan-2-yl]-2-[(4S)-3-tert-butyl-1-(2,4-dimethylphenyl)-4-(2-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide has a molecular weight of 548.75 g/mol, XLogP of 5.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-butan-2-yl]-2-[(4S)-3-tert-butyl-1-(2,4-dimethylphenyl)-4-(2-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide is sourced from PubChem (CID 98376964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).