disodium;hydride;(6R,7S)-7-methoxy-7-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]-8-oxo-3-[[1-(2-sulfoethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C25H33N7Na2O10S3 — CID 173444652

About disodium;hydride;(6R,7S)-7-methoxy-7-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]-8-oxo-3-[[1-(2-sulfoethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

disodium;hydride;(6R,7S)-7-methoxy-7-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]-8-oxo-3-[[1-(2-sulfoethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 173444652) has the molecular formula C25H33N7Na2O10S3 and a molecular weight of 733.76 g/mol. Its IUPAC name is disodium;hydride;(6R,7S)-7-methoxy-7-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]-8-oxo-3-[[1-(2-sulfoethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: disodium;hydride;(6R,7S)-7-methoxy-7-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]-8-oxo-3-[[1-(2-sulfoethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 173444652
• Molecular Formula: C25H33N7Na2O10S3
• Molecular Weight: 733.76 g/mol
• Exact Mass: 733.12
• IUPAC Name: disodium;hydride;(6R,7S)-7-methoxy-7-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]-8-oxo-3-[[1-(2-sulfoethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CO[C@@]1(NC(=O)Cc2ccccc2NC(=O)OC(C)(C)C)C(=O)N2C(C(=O)O)=C(CSc3nnnn3CCS(=O)(=O)O)CS[C@@H]21.[H-].[H-].[Na+].[Na+]
• InChI: InChI=1S/C25H31N7O10S3.2Na.2H/c1-24(2,3)42-23(37)26-16-8-6-5-7-14(16)11-17(33)27-25(41-4)20(36)32-18(19(34)35)15(12-43-21(25)32)13-44-22-28-29-30-31(22)9-10-45(38,39)40;;;;/h5-8,21H,9-13H2,1-4H3,(H,26,37)(H,27,33)(H,34,35)(H,38,39,40);;;;/q;2*+1;2*-1/t21-,25+;;;;/m1..../s1
• InChIKey: YGRDTXFTESUVHZ-QBVLSGOISA-N
• XLogP: -4.81
• TPSA: 232.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.76
LogP ≤ 5	-4.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;hydride;(6R,7S)-7-methoxy-7-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]-8-oxo-3-[[1-(2-sulfoethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of disodium;hydride;(6R,7S)-7-methoxy-7-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]-8-oxo-3-[[1-(2-sulfoethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 173444652) is disodium;hydride;(6R,7S)-7-methoxy-7-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]-8-oxo-3-[[1-(2-sulfoethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for disodium;hydride;(6R,7S)-7-methoxy-7-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]-8-oxo-3-[[1-(2-sulfoethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for disodium;hydride;(6R,7S)-7-methoxy-7-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]-8-oxo-3-[[1-(2-sulfoethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CO[C@@]1(NC(=O)Cc2ccccc2NC(=O)OC(C)(C)C)C(=O)N2C(C(=O)O)=C(CSc3nnnn3CCS(=O)(=O)O)CS[C@@H]21.[H-].[H-].[Na+].[Na+].

What is the InChIKey of disodium;hydride;(6R,7S)-7-methoxy-7-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]-8-oxo-3-[[1-(2-sulfoethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is YGRDTXFTESUVHZ-QBVLSGOISA-N. The full InChI is InChI=1S/C25H31N7O10S3.2Na.2H/c1-24(2,3)42-23(37)26-16-8-6-5-7-14(16)11-17(33)27-25(41-4)20(36)32-18(19(34)35)15(12-43-21(25)32)13-44-22-28-29-30-31(22)9-10-45(38,39)40;;;;/h5-8,21H,9-13H2,1-4H3,(H,26,37)(H,27,33)(H,34,35)(H,38,39,40);;;;/q;2*+1;2*-1/t21-,25+;;;;/m1..../s1.

What are the key properties of disodium;hydride;(6R,7S)-7-methoxy-7-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]-8-oxo-3-[[1-(2-sulfoethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

disodium;hydride;(6R,7S)-7-methoxy-7-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]-8-oxo-3-[[1-(2-sulfoethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 733.76 g/mol, XLogP of -4.81, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;hydride;(6R,7S)-7-methoxy-7-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]-8-oxo-3-[[1-(2-sulfoethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 173444652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).