(6R,7R)-7-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[4-amino-5-[[4-(1,5-dihydroxy-4-oxo-2-pyridinyl)-4-oxobutyl]amino]pyrimidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;[(2S)-2-[5-(aminomethyl)-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C41H46ClN13O17S3 — CID 172982273

About (6R,7R)-7-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[4-amino-5-[[4-(1,5-dihydroxy-4-oxo-2-pyridinyl)-4-oxobutyl]amino]pyrimidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;[(2S)-2-[5-(aminomethyl)-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

(6R,7R)-7-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[4-amino-5-[[4-(1,5-dihydroxy-4-oxo-2-pyridinyl)-4-oxobutyl]amino]pyrimidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;[(2S)-2-[5-(aminomethyl)-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 172982273) has the molecular formula C41H46ClN13O17S3 and a molecular weight of 1124.55 g/mol. Its IUPAC name is (6R,7R)-7-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[4-amino-5-[[4-(1,5-dihydroxy-4-oxo-2-pyridinyl)-4-oxobutyl]amino]pyrimidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;[(2S)-2-[5-(aminomethyl)-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: (6R,7R)-7-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[4-amino-5-[[4-(1,5-dihydroxy-4-oxo-2-pyridinyl)-4-oxobutyl]amino]pyrimidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;[(2S)-2-[5-(aminomethyl)-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
• PubChem CID: 172982273
• Molecular Formula: C41H46ClN13O17S3
• Molecular Weight: 1124.55 g/mol
• Exact Mass: 1123.20
• IUPAC Name: (6R,7R)-7-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[4-amino-5-[[4-(1,5-dihydroxy-4-oxo-2-pyridinyl)-4-oxobutyl]amino]pyrimidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;[(2S)-2-[5-(aminomethyl)-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
• SMILES: CC(C)(O/N=C(\C(=O)C[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cnc(N)c(NCCCC(=O)c4cc(=O)c(O)cn4O)c3)CS[C@H]12)c1nc(N)sc1Cl)C(=O)O.NCc1cc([C@@H]2CCC3CN2C(=O)N3OS(=O)(=O)O)no1
• InChI: InChI=1S/C31H32ClN9O11S2.C10H14N4O6S/c1-31(2,29(49)50)52-38-21(22-24(32)54-30(34)37-22)19(44)6-14-26(46)41-23(28(47)48)13(11-53-27(14)41)8-39-9-15(25(33)36-12-39)35-5-3-4-17(42)16-7-18(43)20(45)10-40(16)51;11-4-7-3-8(12-19-7)9-2-1-6-5-13(9)10(15)14(6)20-21(16,17)18/h7,9-10,12,14,27,33,35,51H,3-6,8,11H2,1-2H3,(H5,34,37,45,47,48,49,50);3,6,9H,1-2,4-5,11H2,(H,16,17,18)/b38-21+;/t14-,27-;6?,9-/m10/s1
• InChIKey: FWJBOKSEKIIJCL-IDLIATTNSA-N
• XLogP: -0.59
• TPSA: 448.86 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 26
• Rotatable Bonds: 20
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1124.55
LogP ≤ 5	-0.59
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[4-amino-5-[[4-(1,5-dihydroxy-4-oxo-2-pyridinyl)-4-oxobutyl]amino]pyrimidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;[(2S)-2-[5-(aminomethyl)-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?

The IUPAC name of (6R,7R)-7-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[4-amino-5-[[4-(1,5-dihydroxy-4-oxo-2-pyridinyl)-4-oxobutyl]amino]pyrimidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;[(2S)-2-[5-(aminomethyl)-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 172982273) is (6R,7R)-7-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[4-amino-5-[[4-(1,5-dihydroxy-4-oxo-2-pyridinyl)-4-oxobutyl]amino]pyrimidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;[(2S)-2-[5-(aminomethyl)-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

What is the SMILES notation for (6R,7R)-7-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[4-amino-5-[[4-(1,5-dihydroxy-4-oxo-2-pyridinyl)-4-oxobutyl]amino]pyrimidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;[(2S)-2-[5-(aminomethyl)-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?

The canonical SMILES for (6R,7R)-7-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[4-amino-5-[[4-(1,5-dihydroxy-4-oxo-2-pyridinyl)-4-oxobutyl]amino]pyrimidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;[(2S)-2-[5-(aminomethyl)-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is CC(C)(O/N=C(\C(=O)C[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cnc(N)c(NCCCC(=O)c4cc(=O)c(O)cn4O)c3)CS[C@H]12)c1nc(N)sc1Cl)C(=O)O.NCc1cc([C@@H]2CCC3CN2C(=O)N3OS(=O)(=O)O)no1.

What is the InChIKey of (6R,7R)-7-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[4-amino-5-[[4-(1,5-dihydroxy-4-oxo-2-pyridinyl)-4-oxobutyl]amino]pyrimidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;[(2S)-2-[5-(aminomethyl)-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?

The InChIKey is FWJBOKSEKIIJCL-IDLIATTNSA-N. The full InChI is InChI=1S/C31H32ClN9O11S2.C10H14N4O6S/c1-31(2,29(49)50)52-38-21(22-24(32)54-30(34)37-22)19(44)6-14-26(46)41-23(28(47)48)13(11-53-27(14)41)8-39-9-15(25(33)36-12-39)35-5-3-4-17(42)16-7-18(43)20(45)10-40(16)51;11-4-7-3-8(12-19-7)9-2-1-6-5-13(9)10(15)14(6)20-21(16,17)18/h7,9-10,12,14,27,33,35,51H,3-6,8,11H2,1-2H3,(H5,34,37,45,47,48,49,50);3,6,9H,1-2,4-5,11H2,(H,16,17,18)/b38-21+;/t14-,27-;6?,9-/m10/s1.

What are the key properties of (6R,7R)-7-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[4-amino-5-[[4-(1,5-dihydroxy-4-oxo-2-pyridinyl)-4-oxobutyl]amino]pyrimidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;[(2S)-2-[5-(aminomethyl)-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?

(6R,7R)-7-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[4-amino-5-[[4-(1,5-dihydroxy-4-oxo-2-pyridinyl)-4-oxobutyl]amino]pyrimidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;[(2S)-2-[5-(aminomethyl)-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 1124.55 g/mol, XLogP of -0.59, 20 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[4-amino-5-[[4-(1,5-dihydroxy-4-oxo-2-pyridinyl)-4-oxobutyl]amino]pyrimidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;[(2S)-2-[5-(aminomethyl)-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 172982273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).