sodium (6R)-7-[[2-[2-[[methyl-[(E)-3-phenylprop-2-enoyl]carbamoyl]amino]phenyl]acetyl]amino]-8-oxo-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C29H26N7NaO6S2 — CID 70541662

About sodium (6R)-7-[[2-[2-[[methyl-[(E)-3-phenylprop-2-enoyl]carbamoyl]amino]phenyl]acetyl]amino]-8-oxo-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

sodium (6R)-7-[[2-[2-[[methyl-[(E)-3-phenylprop-2-enoyl]carbamoyl]amino]phenyl]acetyl]amino]-8-oxo-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 70541662) has the molecular formula C29H26N7NaO6S2 and a molecular weight of 655.69 g/mol. Its IUPAC name is sodium (6R)-7-[[2-[2-[[methyl-[(E)-3-phenylprop-2-enoyl]carbamoyl]amino]phenyl]acetyl]amino]-8-oxo-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: sodium (6R)-7-[[2-[2-[[methyl-[(E)-3-phenylprop-2-enoyl]carbamoyl]amino]phenyl]acetyl]amino]-8-oxo-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 70541662
• Molecular Formula: C29H26N7NaO6S2
• Molecular Weight: 655.69 g/mol
• Exact Mass: 655.13
• IUPAC Name: sodium (6R)-7-[[2-[2-[[methyl-[(E)-3-phenylprop-2-enoyl]carbamoyl]amino]phenyl]acetyl]amino]-8-oxo-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CN(C(=O)/C=C/c1ccccc1)C(=O)Nc1ccccc1CC(=O)NC1C(=O)N2C(C(=O)[O-])=C(CSc3ncn[nH]3)CS[C@H]12.[Na+]
• InChI: InChI=1S/C29H27N7O6S2.Na/c1-35(22(38)12-11-17-7-3-2-4-8-17)29(42)32-20-10-6-5-9-18(20)13-21(37)33-23-25(39)36-24(27(40)41)19(14-43-26(23)36)15-44-28-30-16-31-34-28;/h2-12,16,23,26H,13-15H2,1H3,(H,32,42)(H,33,37)(H,40,41)(H,30,31,34);/q;+1/p-1/b12-11+;/t23?,26-;/m1./s1
• InChIKey: XILOIVWVCLULPR-LHAVBAPHSA-M
• XLogP: -1.75
• TPSA: 180.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	655.69
LogP ≤ 5	-1.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium (6R)-7-[[2-[2-[[methyl-[(E)-3-phenylprop-2-enoyl]carbamoyl]amino]phenyl]acetyl]amino]-8-oxo-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of sodium (6R)-7-[[2-[2-[[methyl-[(E)-3-phenylprop-2-enoyl]carbamoyl]amino]phenyl]acetyl]amino]-8-oxo-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 70541662) is sodium (6R)-7-[[2-[2-[[methyl-[(E)-3-phenylprop-2-enoyl]carbamoyl]amino]phenyl]acetyl]amino]-8-oxo-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for sodium (6R)-7-[[2-[2-[[methyl-[(E)-3-phenylprop-2-enoyl]carbamoyl]amino]phenyl]acetyl]amino]-8-oxo-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for sodium (6R)-7-[[2-[2-[[methyl-[(E)-3-phenylprop-2-enoyl]carbamoyl]amino]phenyl]acetyl]amino]-8-oxo-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CN(C(=O)/C=C/c1ccccc1)C(=O)Nc1ccccc1CC(=O)NC1C(=O)N2C(C(=O)[O-])=C(CSc3ncn[nH]3)CS[C@H]12.[Na+].

What is the InChIKey of sodium (6R)-7-[[2-[2-[[methyl-[(E)-3-phenylprop-2-enoyl]carbamoyl]amino]phenyl]acetyl]amino]-8-oxo-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is XILOIVWVCLULPR-LHAVBAPHSA-M. The full InChI is InChI=1S/C29H27N7O6S2.Na/c1-35(22(38)12-11-17-7-3-2-4-8-17)29(42)32-20-10-6-5-9-18(20)13-21(37)33-23-25(39)36-24(27(40)41)19(14-43-26(23)36)15-44-28-30-16-31-34-28;/h2-12,16,23,26H,13-15H2,1H3,(H,32,42)(H,33,37)(H,40,41)(H,30,31,34);/q;+1/p-1/b12-11+;/t23?,26-;/m1./s1.

What are the key properties of sodium (6R)-7-[[2-[2-[[methyl-[(E)-3-phenylprop-2-enoyl]carbamoyl]amino]phenyl]acetyl]amino]-8-oxo-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

sodium (6R)-7-[[2-[2-[[methyl-[(E)-3-phenylprop-2-enoyl]carbamoyl]amino]phenyl]acetyl]amino]-8-oxo-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 655.69 g/mol, XLogP of -1.75, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (6R)-7-[[2-[2-[[methyl-[(E)-3-phenylprop-2-enoyl]carbamoyl]amino]phenyl]acetyl]amino]-8-oxo-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 70541662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).