sodium (2S,5R,6R)-6-[[(2R)-2-(furan-2-carbonylcarbamoylamino)-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C22H21N4NaO7S — CID 163203570

About sodium (2S,5R,6R)-6-[[(2R)-2-(furan-2-carbonylcarbamoylamino)-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

sodium (2S,5R,6R)-6-[[(2R)-2-(furan-2-carbonylcarbamoylamino)-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 163203570) has the molecular formula C22H21N4NaO7S and a molecular weight of 508.49 g/mol. Its IUPAC name is sodium (2S,5R,6R)-6-[[(2R)-2-(furan-2-carbonylcarbamoylamino)-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: sodium (2S,5R,6R)-6-[[(2R)-2-(furan-2-carbonylcarbamoylamino)-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 163203570
• Molecular Formula: C22H21N4NaO7S
• Molecular Weight: 508.49 g/mol
• Exact Mass: 508.10
• IUPAC Name: sodium (2S,5R,6R)-6-[[(2R)-2-(furan-2-carbonylcarbamoylamino)-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)NC(=O)c3ccco3)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[Na+]
• InChI: InChI=1S/C22H22N4O7S.Na/c1-22(2)15(20(30)31)26-18(29)14(19(26)34-22)23-17(28)13(11-7-4-3-5-8-11)24-21(32)25-16(27)12-9-6-10-33-12;/h3-10,13-15,19H,1-2H3,(H,23,28)(H,30,31)(H2,24,25,27,32);/q;+1/p-1/t13-,14-,15+,19-;/m1./s1
• InChIKey: YOTPFEANWNMKOO-AVIAQYPTSA-M
• XLogP: -3.24
• TPSA: 160.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.49
LogP ≤ 5	-3.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of sodium (2S,5R,6R)-6-[[(2R)-2-(furan-2-carbonylcarbamoylamino)-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of sodium (2S,5R,6R)-6-[[(2R)-2-(furan-2-carbonylcarbamoylamino)-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 163203570) is sodium (2S,5R,6R)-6-[[(2R)-2-(furan-2-carbonylcarbamoylamino)-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for sodium (2S,5R,6R)-6-[[(2R)-2-(furan-2-carbonylcarbamoylamino)-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for sodium (2S,5R,6R)-6-[[(2R)-2-(furan-2-carbonylcarbamoylamino)-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)NC(=O)c3ccco3)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[Na+].

What is the InChIKey of sodium (2S,5R,6R)-6-[[(2R)-2-(furan-2-carbonylcarbamoylamino)-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is YOTPFEANWNMKOO-AVIAQYPTSA-M. The full InChI is InChI=1S/C22H22N4O7S.Na/c1-22(2)15(20(30)31)26-18(29)14(19(26)34-22)23-17(28)13(11-7-4-3-5-8-11)24-21(32)25-16(27)12-9-6-10-33-12;/h3-10,13-15,19H,1-2H3,(H,23,28)(H,30,31)(H2,24,25,27,32);/q;+1/p-1/t13-,14-,15+,19-;/m1./s1.

What are the key properties of sodium (2S,5R,6R)-6-[[(2R)-2-(furan-2-carbonylcarbamoylamino)-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

sodium (2S,5R,6R)-6-[[(2R)-2-(furan-2-carbonylcarbamoylamino)-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 508.49 g/mol, XLogP of -3.24, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (2S,5R,6R)-6-[[(2R)-2-(furan-2-carbonylcarbamoylamino)-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 163203570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).