[2-methyl-1-(2-phenylacetyl)oxypropyl] (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;dihydrochloride

C30H39Cl2N9O6S3 — CID 88632591

About [2-methyl-1-(2-phenylacetyl)oxypropyl] (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;dihydrochloride

[2-methyl-1-(2-phenylacetyl)oxypropyl] (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;dihydrochloride (PubChem CID 88632591) has the molecular formula C30H39Cl2N9O6S3 and a molecular weight of 788.81 g/mol. Its IUPAC name is [2-methyl-1-(2-phenylacetyl)oxypropyl] (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;dihydrochloride.

Molecular Properties

• Compound Name: [2-methyl-1-(2-phenylacetyl)oxypropyl] (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;dihydrochloride
• PubChem CID: 88632591
• Molecular Formula: C30H39Cl2N9O6S3
• Molecular Weight: 788.81 g/mol
• Exact Mass: 787.16
• IUPAC Name: [2-methyl-1-(2-phenylacetyl)oxypropyl] (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;dihydrochloride
• SMILES: CC(C)C(OC(=O)Cc1ccccc1)OC(=O)C1=C(CSc2nnnn2CCN(C)C)CS[C@@H]2[C@H](NC(=O)Cc3csc(N)n3)C(=O)N12.Cl.Cl
• InChI: InChI=1S/C30H37N9O6S3.2ClH/c1-17(2)28(44-22(41)12-18-8-6-5-7-9-18)45-27(43)24-19(15-48-30-34-35-36-38(30)11-10-37(3)4)14-46-26-23(25(42)39(24)26)33-21(40)13-20-16-47-29(31)32-20;;/h5-9,16-17,23,26,28H,10-15H2,1-4H3,(H2,31,32)(H,33,40);2*1H/t23-,26-,28?;;/m1../s1
• InChIKey: SUBOSRILFOTPEO-ZRCKVIMWSA-N
• XLogP: 2.42
• TPSA: 187.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.81
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

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 [2-methyl-1-(2-phenylacetyl)oxypropyl] (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;dihydrochloride?

The IUPAC name of [2-methyl-1-(2-phenylacetyl)oxypropyl] (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;dihydrochloride (CID 88632591) is [2-methyl-1-(2-phenylacetyl)oxypropyl] (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;dihydrochloride.

What is the SMILES notation for [2-methyl-1-(2-phenylacetyl)oxypropyl] (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;dihydrochloride?

The canonical SMILES for [2-methyl-1-(2-phenylacetyl)oxypropyl] (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;dihydrochloride is CC(C)C(OC(=O)Cc1ccccc1)OC(=O)C1=C(CSc2nnnn2CCN(C)C)CS[C@@H]2[C@H](NC(=O)Cc3csc(N)n3)C(=O)N12.Cl.Cl.

What is the InChIKey of [2-methyl-1-(2-phenylacetyl)oxypropyl] (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;dihydrochloride?

The InChIKey is SUBOSRILFOTPEO-ZRCKVIMWSA-N. The full InChI is InChI=1S/C30H37N9O6S3.2ClH/c1-17(2)28(44-22(41)12-18-8-6-5-7-9-18)45-27(43)24-19(15-48-30-34-35-36-38(30)11-10-37(3)4)14-46-26-23(25(42)39(24)26)33-21(40)13-20-16-47-29(31)32-20;;/h5-9,16-17,23,26,28H,10-15H2,1-4H3,(H2,31,32)(H,33,40);2*1H/t23-,26-,28?;;/m1../s1.

What are the key properties of [2-methyl-1-(2-phenylacetyl)oxypropyl] (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;dihydrochloride?

[2-methyl-1-(2-phenylacetyl)oxypropyl] (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;dihydrochloride has a molecular weight of 788.81 g/mol, XLogP of 2.42, 15 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methyl-1-(2-phenylacetyl)oxypropyl] (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;dihydrochloride is sourced from PubChem (CID 88632591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).