5-[2-[(6R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxy-3-(2-carboxy-4-oxochromen-5-yl)oxypropoxy]-4-oxochromene-2-carboxylic acid

C39H33N3O15S — CID 170408394

About 5-[2-[(6R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxy-3-(2-carboxy-4-oxochromen-5-yl)oxypropoxy]-4-oxochromene-2-carboxylic acid

5-[2-[(6R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxy-3-(2-carboxy-4-oxochromen-5-yl)oxypropoxy]-4-oxochromene-2-carboxylic acid (PubChem CID 170408394) has the molecular formula C39H33N3O15S and a molecular weight of 815.77 g/mol. Its IUPAC name is 5-[2-[(6R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxy-3-(2-carboxy-4-oxochromen-5-yl)oxypropoxy]-4-oxochromene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-[(6R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxy-3-(2-carboxy-4-oxochromen-5-yl)oxypropoxy]-4-oxochromene-2-carboxylic acid
• PubChem CID: 170408394
• Molecular Formula: C39H33N3O15S
• Molecular Weight: 815.77 g/mol
• Exact Mass: 815.16
• IUPAC Name: 5-[2-[(6R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxy-3-(2-carboxy-4-oxochromen-5-yl)oxypropoxy]-4-oxochromene-2-carboxylic acid
• SMILES: CC1(C)SC2[C@H](NC(=O)C(N)c3ccc(O)cc3)C(=O)N2C1C(=O)OC(COc1cccc2oc(C(=O)O)cc(=O)c12)COc1cccc2oc(C(=O)O)cc(=O)c12
• InChI: InChI=1S/C39H33N3O15S/c1-39(2)32(42-34(47)31(35(42)58-39)41-33(46)30(40)17-9-11-18(43)12-10-17)38(52)55-19(15-53-22-5-3-7-24-28(22)20(44)13-26(56-24)36(48)49)16-54-23-6-4-8-25-29(23)21(45)14-27(57-25)37(50)51/h3-14,19,30-32,35,43H,15-16,40H2,1-2H3,(H,41,46)(H,48,49)(H,50,51)/t30?,31-,32?,35?/m1/s1
• InChIKey: NBFMUTRIYCHQMN-RFGHDSCFSA-N
• XLogP: 2.62
• TPSA: 275.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.77
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(6R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxy-3-(2-carboxy-4-oxochromen-5-yl)oxypropoxy]-4-oxochromene-2-carboxylic acid?

The IUPAC name of 5-[2-[(6R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxy-3-(2-carboxy-4-oxochromen-5-yl)oxypropoxy]-4-oxochromene-2-carboxylic acid (CID 170408394) is 5-[2-[(6R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxy-3-(2-carboxy-4-oxochromen-5-yl)oxypropoxy]-4-oxochromene-2-carboxylic acid.

What is the SMILES notation for 5-[2-[(6R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxy-3-(2-carboxy-4-oxochromen-5-yl)oxypropoxy]-4-oxochromene-2-carboxylic acid?

The canonical SMILES for 5-[2-[(6R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxy-3-(2-carboxy-4-oxochromen-5-yl)oxypropoxy]-4-oxochromene-2-carboxylic acid is CC1(C)SC2[C@H](NC(=O)C(N)c3ccc(O)cc3)C(=O)N2C1C(=O)OC(COc1cccc2oc(C(=O)O)cc(=O)c12)COc1cccc2oc(C(=O)O)cc(=O)c12.

What is the InChIKey of 5-[2-[(6R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxy-3-(2-carboxy-4-oxochromen-5-yl)oxypropoxy]-4-oxochromene-2-carboxylic acid?

The InChIKey is NBFMUTRIYCHQMN-RFGHDSCFSA-N. The full InChI is InChI=1S/C39H33N3O15S/c1-39(2)32(42-34(47)31(35(42)58-39)41-33(46)30(40)17-9-11-18(43)12-10-17)38(52)55-19(15-53-22-5-3-7-24-28(22)20(44)13-26(56-24)36(48)49)16-54-23-6-4-8-25-29(23)21(45)14-27(57-25)37(50)51/h3-14,19,30-32,35,43H,15-16,40H2,1-2H3,(H,41,46)(H,48,49)(H,50,51)/t30?,31-,32?,35?/m1/s1.

What are the key properties of 5-[2-[(6R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxy-3-(2-carboxy-4-oxochromen-5-yl)oxypropoxy]-4-oxochromene-2-carboxylic acid?

5-[2-[(6R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxy-3-(2-carboxy-4-oxochromen-5-yl)oxypropoxy]-4-oxochromene-2-carboxylic acid has a molecular weight of 815.77 g/mol, XLogP of 2.62, 13 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(6R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxy-3-(2-carboxy-4-oxochromen-5-yl)oxypropoxy]-4-oxochromene-2-carboxylic acid is sourced from PubChem (CID 170408394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).