3-fluoro-N-[(2S,3S)-3-hydroxy-4-[(1R)-6-[(3-methoxyphenyl)methyl]-5-methyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-4-oxo-1-phenylbutan-2-yl]-2-methylcyclohexa-1,5-diene-1-carboxamide

C31H34FN3O5S — CID 142194632

About 3-fluoro-N-[(2S,3S)-3-hydroxy-4-[(1R)-6-[(3-methoxyphenyl)methyl]-5-methyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-4-oxo-1-phenylbutan-2-yl]-2-methylcyclohexa-1,5-diene-1-carboxamide

3-fluoro-N-[(2S,3S)-3-hydroxy-4-[(1R)-6-[(3-methoxyphenyl)methyl]-5-methyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-4-oxo-1-phenylbutan-2-yl]-2-methylcyclohexa-1,5-diene-1-carboxamide (PubChem CID 142194632) has the molecular formula C31H34FN3O5S and a molecular weight of 579.69 g/mol. Its IUPAC name is 3-fluoro-N-[(2S,3S)-3-hydroxy-4-[(1R)-6-[(3-methoxyphenyl)methyl]-5-methyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-4-oxo-1-phenylbutan-2-yl]-2-methylcyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

• Compound Name: 3-fluoro-N-[(2S,3S)-3-hydroxy-4-[(1R)-6-[(3-methoxyphenyl)methyl]-5-methyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-4-oxo-1-phenylbutan-2-yl]-2-methylcyclohexa-1,5-diene-1-carboxamide
• PubChem CID: 142194632
• Molecular Formula: C31H34FN3O5S
• Molecular Weight: 579.69 g/mol
• Exact Mass: 579.22
• IUPAC Name: 3-fluoro-N-[(2S,3S)-3-hydroxy-4-[(1R)-6-[(3-methoxyphenyl)methyl]-5-methyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-4-oxo-1-phenylbutan-2-yl]-2-methylcyclohexa-1,5-diene-1-carboxamide
• SMILES: COc1cccc(CN2C(=O)[C@H]3N(C(=O)[C@@H](O)[C@H](Cc4ccccc4)NC(=O)C4=C(C)C(F)CC=C4)CSC32C)c1
• InChI: InChI=1S/C31H34FN3O5S/c1-19-23(13-8-14-24(19)32)28(37)33-25(16-20-9-5-4-6-10-20)26(36)29(38)34-18-41-31(2)27(34)30(39)35(31)17-21-11-7-12-22(15-21)40-3/h4-13,15,24-27,36H,14,16-18H2,1-3H3,(H,33,37)/t24?,25-,26-,27+,31?/m0/s1
• InChIKey: ZLFJJKIMSMZPGO-BRHIJLFLSA-N
• XLogP: 3.36
• TPSA: 99.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.69
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[(2S,3S)-3-hydroxy-4-[(1R)-6-[(3-methoxyphenyl)methyl]-5-methyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-4-oxo-1-phenylbutan-2-yl]-2-methylcyclohexa-1,5-diene-1-carboxamide?

The IUPAC name of 3-fluoro-N-[(2S,3S)-3-hydroxy-4-[(1R)-6-[(3-methoxyphenyl)methyl]-5-methyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-4-oxo-1-phenylbutan-2-yl]-2-methylcyclohexa-1,5-diene-1-carboxamide (CID 142194632) is 3-fluoro-N-[(2S,3S)-3-hydroxy-4-[(1R)-6-[(3-methoxyphenyl)methyl]-5-methyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-4-oxo-1-phenylbutan-2-yl]-2-methylcyclohexa-1,5-diene-1-carboxamide.

What is the SMILES notation for 3-fluoro-N-[(2S,3S)-3-hydroxy-4-[(1R)-6-[(3-methoxyphenyl)methyl]-5-methyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-4-oxo-1-phenylbutan-2-yl]-2-methylcyclohexa-1,5-diene-1-carboxamide?

The canonical SMILES for 3-fluoro-N-[(2S,3S)-3-hydroxy-4-[(1R)-6-[(3-methoxyphenyl)methyl]-5-methyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-4-oxo-1-phenylbutan-2-yl]-2-methylcyclohexa-1,5-diene-1-carboxamide is COc1cccc(CN2C(=O)[C@H]3N(C(=O)[C@@H](O)[C@H](Cc4ccccc4)NC(=O)C4=C(C)C(F)CC=C4)CSC32C)c1.

What is the InChIKey of 3-fluoro-N-[(2S,3S)-3-hydroxy-4-[(1R)-6-[(3-methoxyphenyl)methyl]-5-methyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-4-oxo-1-phenylbutan-2-yl]-2-methylcyclohexa-1,5-diene-1-carboxamide?

The InChIKey is ZLFJJKIMSMZPGO-BRHIJLFLSA-N. The full InChI is InChI=1S/C31H34FN3O5S/c1-19-23(13-8-14-24(19)32)28(37)33-25(16-20-9-5-4-6-10-20)26(36)29(38)34-18-41-31(2)27(34)30(39)35(31)17-21-11-7-12-22(15-21)40-3/h4-13,15,24-27,36H,14,16-18H2,1-3H3,(H,33,37)/t24?,25-,26-,27+,31?/m0/s1.

What are the key properties of 3-fluoro-N-[(2S,3S)-3-hydroxy-4-[(1R)-6-[(3-methoxyphenyl)methyl]-5-methyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-4-oxo-1-phenylbutan-2-yl]-2-methylcyclohexa-1,5-diene-1-carboxamide?

3-fluoro-N-[(2S,3S)-3-hydroxy-4-[(1R)-6-[(3-methoxyphenyl)methyl]-5-methyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-4-oxo-1-phenylbutan-2-yl]-2-methylcyclohexa-1,5-diene-1-carboxamide has a molecular weight of 579.69 g/mol, XLogP of 3.36, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-N-[(2S,3S)-3-hydroxy-4-[(1R)-6-[(3-methoxyphenyl)methyl]-5-methyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-4-oxo-1-phenylbutan-2-yl]-2-methylcyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 142194632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).