1,3-bis[[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxycarbonyl]-4-oxochromen-5-yl]oxy]propan-2-yl (2S,5R,6R)-6-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C51H47N9O19S — CID 176871731

About 1,3-bis[[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxycarbonyl]-4-oxochromen-5-yl]oxy]propan-2-yl (2S,5R,6R)-6-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

1,3-bis[[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxycarbonyl]-4-oxochromen-5-yl]oxy]propan-2-yl (2S,5R,6R)-6-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 176871731) has the molecular formula C51H47N9O19S and a molecular weight of 1122.05 g/mol. Its IUPAC name is 1,3-bis[[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxycarbonyl]-4-oxochromen-5-yl]oxy]propan-2-yl (2S,5R,6R)-6-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: 1,3-bis[[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxycarbonyl]-4-oxochromen-5-yl]oxy]propan-2-yl (2S,5R,6R)-6-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 176871731
• Molecular Formula: C51H47N9O19S
• Molecular Weight: 1122.05 g/mol
• Exact Mass: 1121.27
• IUPAC Name: 1,3-bis[[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxycarbonyl]-4-oxochromen-5-yl]oxy]propan-2-yl (2S,5R,6R)-6-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1cc(=O)c2c(OCC(COc3cccc4oc(C(=O)OCCn5c([N+](=O)[O-])cnc5C)cc(=O)c34)OC(=O)[C@@H]3N4C(=O)[C@@H](NC(=O)[C@H](N)c5ccc(O)cc5)[C@H]4SC3(C)C)cccc2o1
• InChI: InChI=1S/C51H47N9O19S/c1-25-53-21-38(59(69)70)56(25)15-17-73-48(66)36-19-30(62)40-32(7-5-9-34(40)78-36)75-23-29(77-50(68)44-51(3,4)80-47-43(46(65)58(44)47)55-45(64)42(52)27-11-13-28(61)14-12-27)24-76-33-8-6-10-35-41(33)31(63)20-37(79-35)49(67)74-18-16-57-26(2)54-22-39(57)60(71)72/h5-14,19-22,29,42-44,47,61H,15-18,23-24,52H2,1-4H3,(H,55,64)/t42-,43-,44+,47-/m1/s1
• InChIKey: HDXYBGDNKIYBEL-IMDRLFNLSA-N
• XLogP: 3.76
• TPSA: 375.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 25
• Rotatable Bonds: 21
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1122.05
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxycarbonyl]-4-oxochromen-5-yl]oxy]propan-2-yl (2S,5R,6R)-6-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of 1,3-bis[[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxycarbonyl]-4-oxochromen-5-yl]oxy]propan-2-yl (2S,5R,6R)-6-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 176871731) is 1,3-bis[[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxycarbonyl]-4-oxochromen-5-yl]oxy]propan-2-yl (2S,5R,6R)-6-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for 1,3-bis[[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxycarbonyl]-4-oxochromen-5-yl]oxy]propan-2-yl (2S,5R,6R)-6-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for 1,3-bis[[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxycarbonyl]-4-oxochromen-5-yl]oxy]propan-2-yl (2S,5R,6R)-6-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1cc(=O)c2c(OCC(COc3cccc4oc(C(=O)OCCn5c([N+](=O)[O-])cnc5C)cc(=O)c34)OC(=O)[C@@H]3N4C(=O)[C@@H](NC(=O)[C@H](N)c5ccc(O)cc5)[C@H]4SC3(C)C)cccc2o1.

What is the InChIKey of 1,3-bis[[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxycarbonyl]-4-oxochromen-5-yl]oxy]propan-2-yl (2S,5R,6R)-6-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is HDXYBGDNKIYBEL-IMDRLFNLSA-N. The full InChI is InChI=1S/C51H47N9O19S/c1-25-53-21-38(59(69)70)56(25)15-17-73-48(66)36-19-30(62)40-32(7-5-9-34(40)78-36)75-23-29(77-50(68)44-51(3,4)80-47-43(46(65)58(44)47)55-45(64)42(52)27-11-13-28(61)14-12-27)24-76-33-8-6-10-35-41(33)31(63)20-37(79-35)49(67)74-18-16-57-26(2)54-22-39(57)60(71)72/h5-14,19-22,29,42-44,47,61H,15-18,23-24,52H2,1-4H3,(H,55,64)/t42-,43-,44+,47-/m1/s1.

What are the key properties of 1,3-bis[[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxycarbonyl]-4-oxochromen-5-yl]oxy]propan-2-yl (2S,5R,6R)-6-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

1,3-bis[[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxycarbonyl]-4-oxochromen-5-yl]oxy]propan-2-yl (2S,5R,6R)-6-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 1122.05 g/mol, XLogP of 3.76, 21 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-bis[[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxycarbonyl]-4-oxochromen-5-yl]oxy]propan-2-yl (2S,5R,6R)-6-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 176871731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).