6-[[2-amino-2-[4-[5-[3-[2-[4-[1-amino-2-[(2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)amino]-2-oxoethyl]phenoxy]carbonyl-4-oxochromen-5-yl]oxy-2-hydroxypropoxy]-4-oxochromene-2-carbonyl]oxyphenyl]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C55H50N6O19S2 — CID 170408472

About 6-[[2-amino-2-[4-[5-[3-[2-[4-[1-amino-2-[(2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)amino]-2-oxoethyl]phenoxy]carbonyl-4-oxochromen-5-yl]oxy-2-hydroxypropoxy]-4-oxochromene-2-carbonyl]oxyphenyl]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

6-[[2-amino-2-[4-[5-[3-[2-[4-[1-amino-2-[(2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)amino]-2-oxoethyl]phenoxy]carbonyl-4-oxochromen-5-yl]oxy-2-hydroxypropoxy]-4-oxochromene-2-carbonyl]oxyphenyl]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 170408472) has the molecular formula C55H50N6O19S2 and a molecular weight of 1163.16 g/mol. Its IUPAC name is 6-[[2-amino-2-[4-[5-[3-[2-[4-[1-amino-2-[(2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)amino]-2-oxoethyl]phenoxy]carbonyl-4-oxochromen-5-yl]oxy-2-hydroxypropoxy]-4-oxochromene-2-carbonyl]oxyphenyl]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[2-amino-2-[4-[5-[3-[2-[4-[1-amino-2-[(2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)amino]-2-oxoethyl]phenoxy]carbonyl-4-oxochromen-5-yl]oxy-2-hydroxypropoxy]-4-oxochromene-2-carbonyl]oxyphenyl]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• PubChem CID: 170408472
• Molecular Formula: C55H50N6O19S2
• Molecular Weight: 1163.16 g/mol
• Exact Mass: 1162.26
• IUPAC Name: 6-[[2-amino-2-[4-[5-[3-[2-[4-[1-amino-2-[(2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)amino]-2-oxoethyl]phenoxy]carbonyl-4-oxochromen-5-yl]oxy-2-hydroxypropoxy]-4-oxochromene-2-carbonyl]oxyphenyl]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• SMILES: CC1(C)SC2C(NC(=O)C(N)c3ccc(OC(=O)c4cc(=O)c5c(OCC(O)COc6cccc7oc(C(=O)Oc8ccc(C(N)C(=O)NC9C(=O)N%10C9SC(C)(C)C%10C(=O)O)cc8)cc(=O)c67)cccc5o4)cc3)C(=O)N2C1C(=O)O
• InChI: InChI=1S/C55H50N6O19S2/c1-54(2)42(50(69)70)60-46(67)40(48(60)81-54)58-44(65)38(56)23-11-15-26(16-12-23)77-52(73)34-19-28(63)36-30(7-5-9-32(36)79-34)75-21-25(62)22-76-31-8-6-10-33-37(31)29(64)20-35(80-33)53(74)78-27-17-13-24(14-18-27)39(57)45(66)59-41-47(68)61-43(51(71)72)55(3,4)82-49(41)61/h5-20,25,38-43,48-49,62H,21-22,56-57H2,1-4H3,(H,58,65)(H,59,66)(H,69,70)(H,71,72)
• InChIKey: LWIGYKMPPRCWID-UHFFFAOYSA-N
• XLogP: 2.42
• TPSA: 377.17 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 18
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1163.16
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-[[2-amino-2-[4-[5-[3-[2-[4-[1-amino-2-[(2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)amino]-2-oxoethyl]phenoxy]carbonyl-4-oxochromen-5-yl]oxy-2-hydroxypropoxy]-4-oxochromene-2-carbonyl]oxyphenyl]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 170408472) is 6-[[2-amino-2-[4-[5-[3-[2-[4-[1-amino-2-[(2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)amino]-2-oxoethyl]phenoxy]carbonyl-4-oxochromen-5-yl]oxy-2-hydroxypropoxy]-4-oxochromene-2-carbonyl]oxyphenyl]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

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

The canonical SMILES for 6-[[2-amino-2-[4-[5-[3-[2-[4-[1-amino-2-[(2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)amino]-2-oxoethyl]phenoxy]carbonyl-4-oxochromen-5-yl]oxy-2-hydroxypropoxy]-4-oxochromene-2-carbonyl]oxyphenyl]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(C)SC2C(NC(=O)C(N)c3ccc(OC(=O)c4cc(=O)c5c(OCC(O)COc6cccc7oc(C(=O)Oc8ccc(C(N)C(=O)NC9C(=O)N%10C9SC(C)(C)C%10C(=O)O)cc8)cc(=O)c67)cccc5o4)cc3)C(=O)N2C1C(=O)O.

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

The InChIKey is LWIGYKMPPRCWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H50N6O19S2/c1-54(2)42(50(69)70)60-46(67)40(48(60)81-54)58-44(65)38(56)23-11-15-26(16-12-23)77-52(73)34-19-28(63)36-30(7-5-9-32(36)79-34)75-21-25(62)22-76-31-8-6-10-33-37(31)29(64)20-35(80-33)53(74)78-27-17-13-24(14-18-27)39(57)45(66)59-41-47(68)61-43(51(71)72)55(3,4)82-49(41)61/h5-20,25,38-43,48-49,62H,21-22,56-57H2,1-4H3,(H,58,65)(H,59,66)(H,69,70)(H,71,72).

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

6-[[2-amino-2-[4-[5-[3-[2-[4-[1-amino-2-[(2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)amino]-2-oxoethyl]phenoxy]carbonyl-4-oxochromen-5-yl]oxy-2-hydroxypropoxy]-4-oxochromene-2-carbonyl]oxyphenyl]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 1163.16 g/mol, XLogP of 2.42, 18 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-amino-2-[4-[5-[3-[2-[4-[1-amino-2-[(2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)amino]-2-oxoethyl]phenoxy]carbonyl-4-oxochromen-5-yl]oxy-2-hydroxypropoxy]-4-oxochromene-2-carbonyl]oxyphenyl]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 170408472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).