sodium (6R)-7-[[(2R)-2-[[methyl(3-phenylpropanoyl)carbamoyl]amino]-2-phenylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C29H29N8NaO6S2 — CID 160637056

About sodium (6R)-7-[[(2R)-2-[[methyl(3-phenylpropanoyl)carbamoyl]amino]-2-phenylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

sodium (6R)-7-[[(2R)-2-[[methyl(3-phenylpropanoyl)carbamoyl]amino]-2-phenylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 160637056) has the molecular formula C29H29N8NaO6S2 and a molecular weight of 672.73 g/mol. Its IUPAC name is sodium (6R)-7-[[(2R)-2-[[methyl(3-phenylpropanoyl)carbamoyl]amino]-2-phenylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: sodium (6R)-7-[[(2R)-2-[[methyl(3-phenylpropanoyl)carbamoyl]amino]-2-phenylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 160637056
• Molecular Formula: C29H29N8NaO6S2
• Molecular Weight: 672.73 g/mol
• Exact Mass: 672.15
• IUPAC Name: sodium (6R)-7-[[(2R)-2-[[methyl(3-phenylpropanoyl)carbamoyl]amino]-2-phenylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CN(C(=O)CCc1ccccc1)C(=O)N[C@@H](C(=O)NC1C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@H]12)c1ccccc1.[Na+]
• InChI: InChI=1S/C29H30N8O6S2.Na/c1-35(20(38)14-13-17-9-5-3-6-10-17)28(43)31-21(18-11-7-4-8-12-18)24(39)30-22-25(40)37-23(27(41)42)19(15-44-26(22)37)16-45-29-32-33-34-36(29)2;/h3-12,21-22,26H,13-16H2,1-2H3,(H,30,39)(H,31,43)(H,41,42);/q;+1/p-1/t21-,22?,26-;/m1./s1
• InChIKey: RIRAFIQSVWHFKA-WCMDUQPMSA-M
• XLogP: -2.75
• TPSA: 182.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.73
LogP ≤ 5	-2.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of sodium (6R)-7-[[(2R)-2-[[methyl(3-phenylpropanoyl)carbamoyl]amino]-2-phenylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of sodium (6R)-7-[[(2R)-2-[[methyl(3-phenylpropanoyl)carbamoyl]amino]-2-phenylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 160637056) is sodium (6R)-7-[[(2R)-2-[[methyl(3-phenylpropanoyl)carbamoyl]amino]-2-phenylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for sodium (6R)-7-[[(2R)-2-[[methyl(3-phenylpropanoyl)carbamoyl]amino]-2-phenylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for sodium (6R)-7-[[(2R)-2-[[methyl(3-phenylpropanoyl)carbamoyl]amino]-2-phenylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CN(C(=O)CCc1ccccc1)C(=O)N[C@@H](C(=O)NC1C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@H]12)c1ccccc1.[Na+].

What is the InChIKey of sodium (6R)-7-[[(2R)-2-[[methyl(3-phenylpropanoyl)carbamoyl]amino]-2-phenylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is RIRAFIQSVWHFKA-WCMDUQPMSA-M. The full InChI is InChI=1S/C29H30N8O6S2.Na/c1-35(20(38)14-13-17-9-5-3-6-10-17)28(43)31-21(18-11-7-4-8-12-18)24(39)30-22-25(40)37-23(27(41)42)19(15-44-26(22)37)16-45-29-32-33-34-36(29)2;/h3-12,21-22,26H,13-16H2,1-2H3,(H,30,39)(H,31,43)(H,41,42);/q;+1/p-1/t21-,22?,26-;/m1./s1.

What are the key properties of sodium (6R)-7-[[(2R)-2-[[methyl(3-phenylpropanoyl)carbamoyl]amino]-2-phenylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

sodium (6R)-7-[[(2R)-2-[[methyl(3-phenylpropanoyl)carbamoyl]amino]-2-phenylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 672.73 g/mol, XLogP of -2.75, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (6R)-7-[[(2R)-2-[[methyl(3-phenylpropanoyl)carbamoyl]amino]-2-phenylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 160637056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).