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

C31H40N4O5S — CID 98376949

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

N-[(2S)-butan-2-yl]-2-[(4S)-3-tert-butyl-4-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide (PubChem CID 98376949) has the molecular formula C31H40N4O5S and a molecular weight of 580.75 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-2-[(4S)-3-tert-butyl-4-(3,4-dimethoxyphenyl)-1-(4-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-4-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide
• PubChem CID: 98376949
• Molecular Formula: C31H40N4O5S
• Molecular Weight: 580.75 g/mol
• Exact Mass: 580.27
• IUPAC Name: N-[(2S)-butan-2-yl]-2-[(4S)-3-tert-butyl-4-(3,4-dimethoxyphenyl)-1-(4-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](c2ccc(OC)c(OC)c2)c2c(C(C)(C)C)nn(-c3ccc(OC)cc3)c21
• InChI: InChI=1S/C31H40N4O5S/c1-9-19(2)32-25(36)17-34-26(37)18-41-28(20-10-15-23(39-7)24(16-20)40-8)27-29(31(3,4)5)33-35(30(27)34)21-11-13-22(38-6)14-12-21/h10-16,19,28H,9,17-18H2,1-8H3,(H,32,36)/t19-,28-/m0/s1
• InChIKey: UGJBWYGGDBMCDE-VKGTZQKMSA-N
• XLogP: 5.28
• TPSA: 94.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.75
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-2-[(4S)-3-tert-butyl-4-(3,4-dimethoxyphenyl)-1-(4-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-4-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide (CID 98376949) is N-[(2S)-butan-2-yl]-2-[(4S)-3-tert-butyl-4-(3,4-dimethoxyphenyl)-1-(4-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-4-(3,4-dimethoxyphenyl)-1-(4-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-4-(3,4-dimethoxyphenyl)-1-(4-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](c2ccc(OC)c(OC)c2)c2c(C(C)(C)C)nn(-c3ccc(OC)cc3)c21.

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

The InChIKey is UGJBWYGGDBMCDE-VKGTZQKMSA-N. The full InChI is InChI=1S/C31H40N4O5S/c1-9-19(2)32-25(36)17-34-26(37)18-41-28(20-10-15-23(39-7)24(16-20)40-8)27-29(31(3,4)5)33-35(30(27)34)21-11-13-22(38-6)14-12-21/h10-16,19,28H,9,17-18H2,1-8H3,(H,32,36)/t19-,28-/m0/s1.

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

N-[(2S)-butan-2-yl]-2-[(4S)-3-tert-butyl-4-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide has a molecular weight of 580.75 g/mol, XLogP of 5.28, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-butan-2-yl]-2-[(4S)-3-tert-butyl-4-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide is sourced from PubChem (CID 98376949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).