disodium;(2S,5R,6R)-6-[(3R)-3-amino-2-oxo-3-phenylpropyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(2S,5R,6R)-3,3-dimethyl-6-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3-phenylpropyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C49H64N4Na2O15S2 — CID 162147805

About disodium;(2S,5R,6R)-6-[(3R)-3-amino-2-oxo-3-phenylpropyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(2S,5R,6R)-3,3-dimethyl-6-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3-phenylpropyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

disodium;(2S,5R,6R)-6-[(3R)-3-amino-2-oxo-3-phenylpropyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(2S,5R,6R)-3,3-dimethyl-6-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3-phenylpropyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 162147805) has the molecular formula C49H64N4Na2O15S2 and a molecular weight of 1059.18 g/mol. Its IUPAC name is disodium;(2S,5R,6R)-6-[(3R)-3-amino-2-oxo-3-phenylpropyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(2S,5R,6R)-3,3-dimethyl-6-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3-phenylpropyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: disodium;(2S,5R,6R)-6-[(3R)-3-amino-2-oxo-3-phenylpropyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(2S,5R,6R)-3,3-dimethyl-6-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3-phenylpropyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 162147805
• Molecular Formula: C49H64N4Na2O15S2
• Molecular Weight: 1059.18 g/mol
• Exact Mass: 1058.36
• IUPAC Name: disodium;(2S,5R,6R)-6-[(3R)-3-amino-2-oxo-3-phenylpropyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(2S,5R,6R)-3,3-dimethyl-6-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3-phenylpropyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N[C@@H](C(=O)C[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-])c1ccccc1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CC1(C)S[C@@H]2[C@H](CC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C22H28N2O6S.C17H20N2O4S.C10H18O5.2Na/c1-21(2,3)30-20(29)23-15(12-9-7-6-8-10-12)14(25)11-13-17(26)24-16(19(27)28)22(4,5)31-18(13)24;1-17(2)13(16(22)23)19-14(21)10(15(19)24-17)8-11(20)12(18)9-6-4-3-5-7-9;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;;/h6-10,13,15-16,18H,11H2,1-5H3,(H,23,29)(H,27,28);3-7,10,12-13,15H,8,18H2,1-2H3,(H,22,23);1-6H3;;/q;;;2*+1/p-2/t13-,15-,16+,18-;10-,12-,13+,15-;;;/m11.../s1
• InChIKey: ZKUISLGYPMRRJU-BSMMPBJZSA-L
• XLogP: -1.40
• TPSA: 281.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1059.18
LogP ≤ 5	-1.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;(2S,5R,6R)-6-[(3R)-3-amino-2-oxo-3-phenylpropyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(2S,5R,6R)-3,3-dimethyl-6-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3-phenylpropyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of disodium;(2S,5R,6R)-6-[(3R)-3-amino-2-oxo-3-phenylpropyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(2S,5R,6R)-3,3-dimethyl-6-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3-phenylpropyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 162147805) is disodium;(2S,5R,6R)-6-[(3R)-3-amino-2-oxo-3-phenylpropyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(2S,5R,6R)-3,3-dimethyl-6-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3-phenylpropyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for disodium;(2S,5R,6R)-6-[(3R)-3-amino-2-oxo-3-phenylpropyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(2S,5R,6R)-3,3-dimethyl-6-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3-phenylpropyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for disodium;(2S,5R,6R)-6-[(3R)-3-amino-2-oxo-3-phenylpropyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(2S,5R,6R)-3,3-dimethyl-6-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3-phenylpropyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC(C)(C)OC(=O)N[C@@H](C(=O)C[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-])c1ccccc1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CC1(C)S[C@@H]2[C@H](CC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[Na+].[Na+].

What is the InChIKey of disodium;(2S,5R,6R)-6-[(3R)-3-amino-2-oxo-3-phenylpropyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(2S,5R,6R)-3,3-dimethyl-6-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3-phenylpropyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is ZKUISLGYPMRRJU-BSMMPBJZSA-L. The full InChI is InChI=1S/C22H28N2O6S.C17H20N2O4S.C10H18O5.2Na/c1-21(2,3)30-20(29)23-15(12-9-7-6-8-10-12)14(25)11-13-17(26)24-16(19(27)28)22(4,5)31-18(13)24;1-17(2)13(16(22)23)19-14(21)10(15(19)24-17)8-11(20)12(18)9-6-4-3-5-7-9;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;;/h6-10,13,15-16,18H,11H2,1-5H3,(H,23,29)(H,27,28);3-7,10,12-13,15H,8,18H2,1-2H3,(H,22,23);1-6H3;;/q;;;2*+1/p-2/t13-,15-,16+,18-;10-,12-,13+,15-;;;/m11.../s1.

What are the key properties of disodium;(2S,5R,6R)-6-[(3R)-3-amino-2-oxo-3-phenylpropyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(2S,5R,6R)-3,3-dimethyl-6-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3-phenylpropyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

disodium;(2S,5R,6R)-6-[(3R)-3-amino-2-oxo-3-phenylpropyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(2S,5R,6R)-3,3-dimethyl-6-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3-phenylpropyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 1059.18 g/mol, XLogP of -1.40, 11 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;(2S,5R,6R)-6-[(3R)-3-amino-2-oxo-3-phenylpropyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(2S,5R,6R)-3,3-dimethyl-6-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3-phenylpropyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 162147805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).