(2S,5R,6R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]-[[6-[4-[(2-amino-2-methylpropanoyl)-(2,2,2-trifluoroacetyl)amino]phenyl]-2-oxo-1H-pyridin-3-yl]methyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C34H35F3N6O8S — CID 22816680

About (2S,5R,6R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]-[[6-[4-[(2-amino-2-methylpropanoyl)-(2,2,2-trifluoroacetyl)amino]phenyl]-2-oxo-1H-pyridin-3-yl]methyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R,6R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]-[[6-[4-[(2-amino-2-methylpropanoyl)-(2,2,2-trifluoroacetyl)amino]phenyl]-2-oxo-1H-pyridin-3-yl]methyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 22816680) has the molecular formula C34H35F3N6O8S and a molecular weight of 744.75 g/mol. Its IUPAC name is (2S,5R,6R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]-[[6-[4-[(2-amino-2-methylpropanoyl)-(2,2,2-trifluoroacetyl)amino]phenyl]-2-oxo-1H-pyridin-3-yl]methyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,5R,6R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]-[[6-[4-[(2-amino-2-methylpropanoyl)-(2,2,2-trifluoroacetyl)amino]phenyl]-2-oxo-1H-pyridin-3-yl]methyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• PubChem CID: 22816680
• Molecular Formula: C34H35F3N6O8S
• Molecular Weight: 744.75 g/mol
• Exact Mass: 744.22
• IUPAC Name: (2S,5R,6R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]-[[6-[4-[(2-amino-2-methylpropanoyl)-(2,2,2-trifluoroacetyl)amino]phenyl]-2-oxo-1H-pyridin-3-yl]methyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• SMILES: CC(C)(N)C(=O)N(C(=O)C(F)(F)F)c1ccc(-c2ccc(CN(C(=O)C(N)c3ccc(O)cc3)[C@@H]3C(=O)N4[C@@H]3SC(C)(C)[C@@H]4C(=O)O)c(=O)[nH]2)cc1
• InChI: InChI=1S/C34H35F3N6O8S/c1-32(2,39)30(50)42(31(51)34(35,36)37)19-10-5-16(6-11-19)21-14-9-18(25(45)40-21)15-41(26(46)22(38)17-7-12-20(44)13-8-17)23-27(47)43-24(29(48)49)33(3,4)52-28(23)43/h5-14,22-24,28,44H,15,38-39H2,1-4H3,(H,40,45)(H,48,49)/t22?,23-,24+,28-/m1/s1
• InChIKey: SNBKDBIOCGDCNV-IDJIOEGCSA-N
• XLogP: 2.45
• TPSA: 220.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	744.75
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]-[[6-[4-[(2-amino-2-methylpropanoyl)-(2,2,2-trifluoroacetyl)amino]phenyl]-2-oxo-1H-pyridin-3-yl]methyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The IUPAC name of (2S,5R,6R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]-[[6-[4-[(2-amino-2-methylpropanoyl)-(2,2,2-trifluoroacetyl)amino]phenyl]-2-oxo-1H-pyridin-3-yl]methyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 22816680) is (2S,5R,6R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]-[[6-[4-[(2-amino-2-methylpropanoyl)-(2,2,2-trifluoroacetyl)amino]phenyl]-2-oxo-1H-pyridin-3-yl]methyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

What is the SMILES notation for (2S,5R,6R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]-[[6-[4-[(2-amino-2-methylpropanoyl)-(2,2,2-trifluoroacetyl)amino]phenyl]-2-oxo-1H-pyridin-3-yl]methyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The canonical SMILES for (2S,5R,6R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]-[[6-[4-[(2-amino-2-methylpropanoyl)-(2,2,2-trifluoroacetyl)amino]phenyl]-2-oxo-1H-pyridin-3-yl]methyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC(C)(N)C(=O)N(C(=O)C(F)(F)F)c1ccc(-c2ccc(CN(C(=O)C(N)c3ccc(O)cc3)[C@@H]3C(=O)N4[C@@H]3SC(C)(C)[C@@H]4C(=O)O)c(=O)[nH]2)cc1.

What is the InChIKey of (2S,5R,6R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]-[[6-[4-[(2-amino-2-methylpropanoyl)-(2,2,2-trifluoroacetyl)amino]phenyl]-2-oxo-1H-pyridin-3-yl]methyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The InChIKey is SNBKDBIOCGDCNV-IDJIOEGCSA-N. The full InChI is InChI=1S/C34H35F3N6O8S/c1-32(2,39)30(50)42(31(51)34(35,36)37)19-10-5-16(6-11-19)21-14-9-18(25(45)40-21)15-41(26(46)22(38)17-7-12-20(44)13-8-17)23-27(47)43-24(29(48)49)33(3,4)52-28(23)43/h5-14,22-24,28,44H,15,38-39H2,1-4H3,(H,40,45)(H,48,49)/t22?,23-,24+,28-/m1/s1.

What are the key properties of (2S,5R,6R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]-[[6-[4-[(2-amino-2-methylpropanoyl)-(2,2,2-trifluoroacetyl)amino]phenyl]-2-oxo-1H-pyridin-3-yl]methyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

(2S,5R,6R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]-[[6-[4-[(2-amino-2-methylpropanoyl)-(2,2,2-trifluoroacetyl)amino]phenyl]-2-oxo-1H-pyridin-3-yl]methyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 744.75 g/mol, XLogP of 2.45, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R,6R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]-[[6-[4-[(2-amino-2-methylpropanoyl)-(2,2,2-trifluoroacetyl)amino]phenyl]-2-oxo-1H-pyridin-3-yl]methyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 22816680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).