sodium (6S,7S)-3-(acetyloxymethyl)-7-methoxy-8-oxo-7-[[2-[(4-oxo-1H-1,5-naphthyridine-3-carbonyl)amino]-2-phenylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C28H24N5NaO9S — CID 70585188

About sodium (6S,7S)-3-(acetyloxymethyl)-7-methoxy-8-oxo-7-[[2-[(4-oxo-1H-1,5-naphthyridine-3-carbonyl)amino]-2-phenylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

sodium (6S,7S)-3-(acetyloxymethyl)-7-methoxy-8-oxo-7-[[2-[(4-oxo-1H-1,5-naphthyridine-3-carbonyl)amino]-2-phenylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 70585188) has the molecular formula C28H24N5NaO9S and a molecular weight of 629.58 g/mol. Its IUPAC name is sodium (6S,7S)-3-(acetyloxymethyl)-7-methoxy-8-oxo-7-[[2-[(4-oxo-1H-1,5-naphthyridine-3-carbonyl)amino]-2-phenylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: sodium (6S,7S)-3-(acetyloxymethyl)-7-methoxy-8-oxo-7-[[2-[(4-oxo-1H-1,5-naphthyridine-3-carbonyl)amino]-2-phenylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 70585188
• Molecular Formula: C28H24N5NaO9S
• Molecular Weight: 629.58 g/mol
• Exact Mass: 629.12
• IUPAC Name: sodium (6S,7S)-3-(acetyloxymethyl)-7-methoxy-8-oxo-7-[[2-[(4-oxo-1H-1,5-naphthyridine-3-carbonyl)amino]-2-phenylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CO[C@@]1(NC(=O)C(NC(=O)c2c[nH]c3cccnc3c2=O)c2ccccc2)C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]21.[Na+]
• InChI: InChI=1S/C28H25N5O9S.Na/c1-14(34)42-12-16-13-43-27-28(41-2,26(40)33(27)21(16)25(38)39)32-24(37)19(15-7-4-3-5-8-15)31-23(36)17-11-30-18-9-6-10-29-20(18)22(17)35;/h3-11,19,27H,12-13H2,1-2H3,(H,30,35)(H,31,36)(H,32,37)(H,38,39);/q;+1/p-1/t19?,27-,28-;/m0./s1
• InChIKey: UAKUJADPVNYRPN-RKTZZMGVSA-M
• XLogP: -3.66
• TPSA: 199.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.58
LogP ≤ 5	-3.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium (6S,7S)-3-(acetyloxymethyl)-7-methoxy-8-oxo-7-[[2-[(4-oxo-1H-1,5-naphthyridine-3-carbonyl)amino]-2-phenylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of sodium (6S,7S)-3-(acetyloxymethyl)-7-methoxy-8-oxo-7-[[2-[(4-oxo-1H-1,5-naphthyridine-3-carbonyl)amino]-2-phenylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 70585188) is sodium (6S,7S)-3-(acetyloxymethyl)-7-methoxy-8-oxo-7-[[2-[(4-oxo-1H-1,5-naphthyridine-3-carbonyl)amino]-2-phenylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for sodium (6S,7S)-3-(acetyloxymethyl)-7-methoxy-8-oxo-7-[[2-[(4-oxo-1H-1,5-naphthyridine-3-carbonyl)amino]-2-phenylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for sodium (6S,7S)-3-(acetyloxymethyl)-7-methoxy-8-oxo-7-[[2-[(4-oxo-1H-1,5-naphthyridine-3-carbonyl)amino]-2-phenylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CO[C@@]1(NC(=O)C(NC(=O)c2c[nH]c3cccnc3c2=O)c2ccccc2)C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]21.[Na+].

What is the InChIKey of sodium (6S,7S)-3-(acetyloxymethyl)-7-methoxy-8-oxo-7-[[2-[(4-oxo-1H-1,5-naphthyridine-3-carbonyl)amino]-2-phenylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is UAKUJADPVNYRPN-RKTZZMGVSA-M. The full InChI is InChI=1S/C28H25N5O9S.Na/c1-14(34)42-12-16-13-43-27-28(41-2,26(40)33(27)21(16)25(38)39)32-24(37)19(15-7-4-3-5-8-15)31-23(36)17-11-30-18-9-6-10-29-20(18)22(17)35;/h3-11,19,27H,12-13H2,1-2H3,(H,30,35)(H,31,36)(H,32,37)(H,38,39);/q;+1/p-1/t19?,27-,28-;/m0./s1.

What are the key properties of sodium (6S,7S)-3-(acetyloxymethyl)-7-methoxy-8-oxo-7-[[2-[(4-oxo-1H-1,5-naphthyridine-3-carbonyl)amino]-2-phenylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

sodium (6S,7S)-3-(acetyloxymethyl)-7-methoxy-8-oxo-7-[[2-[(4-oxo-1H-1,5-naphthyridine-3-carbonyl)amino]-2-phenylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 629.58 g/mol, XLogP of -3.66, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (6S,7S)-3-(acetyloxymethyl)-7-methoxy-8-oxo-7-[[2-[(4-oxo-1H-1,5-naphthyridine-3-carbonyl)amino]-2-phenylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 70585188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).