sodium (6S)-7-[[2-[[methyl(methylcarbamoyl)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

C22H24N9NaO6S2 — CID 23699958

About sodium (6S)-7-[[2-[[methyl(methylcarbamoyl)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 (6S)-7-[[2-[[methyl(methylcarbamoyl)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 23699958) has the molecular formula C22H24N9NaO6S2 and a molecular weight of 597.62 g/mol. Its IUPAC name is sodium (6S)-7-[[2-[[methyl(methylcarbamoyl)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 (6S)-7-[[2-[[methyl(methylcarbamoyl)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: 23699958
• Molecular Formula: C22H24N9NaO6S2
• Molecular Weight: 597.62 g/mol
• Exact Mass: 597.12
• IUPAC Name: sodium (6S)-7-[[2-[[methyl(methylcarbamoyl)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: CNC(=O)N(C)C(=O)NC(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@@H]12)c1ccccc1.[Na+]
• InChI: InChI=1S/C22H25N9O6S2.Na/c1-23-20(36)29(2)21(37)25-13(11-7-5-4-6-8-11)16(32)24-14-17(33)31-15(19(34)35)12(9-38-18(14)31)10-39-22-26-27-28-30(22)3;/h4-8,13-14,18H,9-10H2,1-3H3,(H,23,36)(H,24,32)(H,25,37)(H,34,35);/q;+1/p-1/t13?,14?,18-;/m0./s1
• InChIKey: QAFJAZLEZNTGJF-UKWLGVQVSA-M
• XLogP: -4.57
• TPSA: 194.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.62
LogP ≤ 5	-4.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of sodium (6S)-7-[[2-[[methyl(methylcarbamoyl)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 (6S)-7-[[2-[[methyl(methylcarbamoyl)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 23699958) is sodium (6S)-7-[[2-[[methyl(methylcarbamoyl)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 (6S)-7-[[2-[[methyl(methylcarbamoyl)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 (6S)-7-[[2-[[methyl(methylcarbamoyl)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 CNC(=O)N(C)C(=O)NC(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@@H]12)c1ccccc1.[Na+].

What is the InChIKey of sodium (6S)-7-[[2-[[methyl(methylcarbamoyl)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 QAFJAZLEZNTGJF-UKWLGVQVSA-M. The full InChI is InChI=1S/C22H25N9O6S2.Na/c1-23-20(36)29(2)21(37)25-13(11-7-5-4-6-8-11)16(32)24-14-17(33)31-15(19(34)35)12(9-38-18(14)31)10-39-22-26-27-28-30(22)3;/h4-8,13-14,18H,9-10H2,1-3H3,(H,23,36)(H,24,32)(H,25,37)(H,34,35);/q;+1/p-1/t13?,14?,18-;/m0./s1.

What are the key properties of sodium (6S)-7-[[2-[[methyl(methylcarbamoyl)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 (6S)-7-[[2-[[methyl(methylcarbamoyl)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 597.62 g/mol, XLogP of -4.57, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (6S)-7-[[2-[[methyl(methylcarbamoyl)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 23699958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).