benzhydryl (6R,7R)-3-[[1-[acetyl(methyl)amino]pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazin-1-yl)-formylamino]-2-phenylacetyl]amino]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C45H45N8O9S2+ — CID 54268688

About benzhydryl (6R,7R)-3-[[1-[acetyl(methyl)amino]pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazin-1-yl)-formylamino]-2-phenylacetyl]amino]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R,7R)-3-[[1-[acetyl(methyl)amino]pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazin-1-yl)-formylamino]-2-phenylacetyl]amino]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 54268688) has the molecular formula C45H45N8O9S2+ and a molecular weight of 906.04 g/mol. Its IUPAC name is benzhydryl (6R,7R)-3-[[1-[acetyl(methyl)amino]pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazin-1-yl)-formylamino]-2-phenylacetyl]amino]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R,7R)-3-[[1-[acetyl(methyl)amino]pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazin-1-yl)-formylamino]-2-phenylacetyl]amino]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 54268688
• Molecular Formula: C45H45N8O9S2+
• Molecular Weight: 906.04 g/mol
• Exact Mass: 905.27
• IUPAC Name: benzhydryl (6R,7R)-3-[[1-[acetyl(methyl)amino]pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazin-1-yl)-formylamino]-2-phenylacetyl]amino]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CCN1CCN(N(C=O)[C@@H](C(=O)N[C@]2(NC=O)C(=O)N3C(C(=O)OC(c4ccccc4)c4ccccc4)=C(CSc4cc[n+](N(C)C(C)=O)cc4)CS[C@@H]32)c2ccccc2)C(=O)C1=O
• InChI: InChI=1S/C45H44N8O9S2/c1-4-49-24-25-51(41(59)40(49)58)52(29-55)36(31-14-8-5-9-15-31)39(57)47-45(46-28-54)43(61)53-37(42(60)62-38(32-16-10-6-11-17-32)33-18-12-7-13-19-33)34(27-64-44(45)53)26-63-35-20-22-50(23-21-35)48(3)30(2)56/h5-23,28-29,36,38,44H,4,24-27H2,1-3H3,(H-,46,47,54,57)/p+1/t36-,44-,45-/m1/s1
• InChIKey: RIPNTOXETVLLBC-WGGVKCBGSA-O
• XLogP: 2.05
• TPSA: 189.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	906.04
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R,7R)-3-[[1-[acetyl(methyl)amino]pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazin-1-yl)-formylamino]-2-phenylacetyl]amino]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6R,7R)-3-[[1-[acetyl(methyl)amino]pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazin-1-yl)-formylamino]-2-phenylacetyl]amino]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 54268688) is benzhydryl (6R,7R)-3-[[1-[acetyl(methyl)amino]pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazin-1-yl)-formylamino]-2-phenylacetyl]amino]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (6R,7R)-3-[[1-[acetyl(methyl)amino]pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazin-1-yl)-formylamino]-2-phenylacetyl]amino]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6R,7R)-3-[[1-[acetyl(methyl)amino]pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazin-1-yl)-formylamino]-2-phenylacetyl]amino]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CCN1CCN(N(C=O)[C@@H](C(=O)N[C@]2(NC=O)C(=O)N3C(C(=O)OC(c4ccccc4)c4ccccc4)=C(CSc4cc[n+](N(C)C(C)=O)cc4)CS[C@@H]32)c2ccccc2)C(=O)C1=O.

What is the InChIKey of benzhydryl (6R,7R)-3-[[1-[acetyl(methyl)amino]pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazin-1-yl)-formylamino]-2-phenylacetyl]amino]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is RIPNTOXETVLLBC-WGGVKCBGSA-O. The full InChI is InChI=1S/C45H44N8O9S2/c1-4-49-24-25-51(41(59)40(49)58)52(29-55)36(31-14-8-5-9-15-31)39(57)47-45(46-28-54)43(61)53-37(42(60)62-38(32-16-10-6-11-17-32)33-18-12-7-13-19-33)34(27-64-44(45)53)26-63-35-20-22-50(23-21-35)48(3)30(2)56/h5-23,28-29,36,38,44H,4,24-27H2,1-3H3,(H-,46,47,54,57)/p+1/t36-,44-,45-/m1/s1.

What are the key properties of benzhydryl (6R,7R)-3-[[1-[acetyl(methyl)amino]pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazin-1-yl)-formylamino]-2-phenylacetyl]amino]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6R,7R)-3-[[1-[acetyl(methyl)amino]pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazin-1-yl)-formylamino]-2-phenylacetyl]amino]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 906.04 g/mol, XLogP of 2.05, 17 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R,7R)-3-[[1-[acetyl(methyl)amino]pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazin-1-yl)-formylamino]-2-phenylacetyl]amino]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 54268688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).