(6R)-3-[[5-(3-amino-3-oxopropyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C₂₁H₂₁N₅O₇S₂ — CID 151201497

About (6R)-3-[[5-(3-amino-3-oxopropyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-3-[[5-(3-amino-3-oxopropyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 151201497) has the molecular formula C₂₁H₂₁N₅O₇S₂ and a molecular weight of 519.56 g/mol. Its IUPAC name is (6R)-3-[[5-(3-amino-3-oxopropyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-3-[[5-(3-amino-3-oxopropyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 151201497
• Molecular Formula: C₂₁H₂₁N₅O₇S₂
• Molecular Weight: 519.56 g/mol
• Exact Mass: 519.09
• IUPAC Name: (6R)-3-[[5-(3-amino-3-oxopropyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: NC(=O)CCc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)[C@H](O)c4ccccc4)[C@H]3SC2)o1
• InChI: InChI=1S/C21H21N5O7S2/c22-12(27)6-7-13-24-25-21(33-13)35-9-11-8-34-19-14(18(30)26(19)15(11)20(31)32)23-17(29)16(28)10-4-2-1-3-5-10/h1-5,14,16,19,28H,6-9H2,(H2,22,27)(H,23,29)(H,31,32)/t14?,16-,19-/m1/s1
• InChIKey: NIKCNVIAHBFVJS-JDQGPONISA-N
• XLogP: 0.05
• TPSA: 188.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.56
LogP ≤ 5	0.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (6R)-3-[[5-(3-amino-3-oxopropyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-3-[[5-(3-amino-3-oxopropyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 151201497) is (6R)-3-[[5-(3-amino-3-oxopropyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-3-[[5-(3-amino-3-oxopropyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-3-[[5-(3-amino-3-oxopropyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is NC(=O)CCc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)[C@H](O)c4ccccc4)[C@H]3SC2)o1.

What is the InChIKey of (6R)-3-[[5-(3-amino-3-oxopropyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is NIKCNVIAHBFVJS-JDQGPONISA-N. The full InChI is InChI=1S/C21H21N5O7S2/c22-12(27)6-7-13-24-25-21(33-13)35-9-11-8-34-19-14(18(30)26(19)15(11)20(31)32)23-17(29)16(28)10-4-2-1-3-5-10/h1-5,14,16,19,28H,6-9H2,(H2,22,27)(H,23,29)(H,31,32)/t14?,16-,19-/m1/s1.

What are the key properties of (6R)-3-[[5-(3-amino-3-oxopropyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-3-[[5-(3-amino-3-oxopropyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 519.56 g/mol, XLogP of 0.05, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-[[5-(3-amino-3-oxopropyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 151201497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 151201497 — identifiers, structure, computed properties (public domain)

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