benzhydryl (6S,7R)-3-[(1-aminotetrazol-5-yl)sulfanylmethyl]-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C38H37N11O8S2 — CID 88625632

About benzhydryl (6S,7R)-3-[(1-aminotetrazol-5-yl)sulfanylmethyl]-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6S,7R)-3-[(1-aminotetrazol-5-yl)sulfanylmethyl]-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88625632) has the molecular formula C38H37N11O8S2 and a molecular weight of 839.92 g/mol. Its IUPAC name is benzhydryl (6S,7R)-3-[(1-aminotetrazol-5-yl)sulfanylmethyl]-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6S,7R)-3-[(1-aminotetrazol-5-yl)sulfanylmethyl]-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 88625632
• Molecular Formula: C38H37N11O8S2
• Molecular Weight: 839.92 g/mol
• Exact Mass: 839.23
• IUPAC Name: benzhydryl (6S,7R)-3-[(1-aminotetrazol-5-yl)sulfanylmethyl]-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CCN1CCN(C(=O)NC(C(=O)N[C@]2(NC=O)C(=O)N3C(C(=O)OC(c4ccccc4)c4ccccc4)=C(CSc4nnnn4N)CS[C@H]32)c2ccccc2)C(=O)C1=O
• InChI: InChI=1S/C38H37N11O8S2/c1-2-46-18-19-47(32(53)31(46)52)36(56)41-27(23-12-6-3-7-13-23)30(51)42-38(40-22-50)34(55)48-28(26(20-58-35(38)48)21-59-37-43-44-45-49(37)39)33(54)57-29(24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-17,22,27,29,35H,2,18-21,39H2,1H3,(H,40,50)(H,41,56)(H,42,51)/t27?,35-,38+/m0/s1
• InChIKey: PQAPIRGJRFKBBI-GUFVMXPVSA-N
• XLogP: 0.68
• TPSA: 244.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.92
LogP ≤ 5	0.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

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'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6S,7R)-3-[(1-aminotetrazol-5-yl)sulfanylmethyl]-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6S,7R)-3-[(1-aminotetrazol-5-yl)sulfanylmethyl]-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88625632) is benzhydryl (6S,7R)-3-[(1-aminotetrazol-5-yl)sulfanylmethyl]-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-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 (6S,7R)-3-[(1-aminotetrazol-5-yl)sulfanylmethyl]-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6S,7R)-3-[(1-aminotetrazol-5-yl)sulfanylmethyl]-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CCN1CCN(C(=O)NC(C(=O)N[C@]2(NC=O)C(=O)N3C(C(=O)OC(c4ccccc4)c4ccccc4)=C(CSc4nnnn4N)CS[C@H]32)c2ccccc2)C(=O)C1=O.

What is the InChIKey of benzhydryl (6S,7R)-3-[(1-aminotetrazol-5-yl)sulfanylmethyl]-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is PQAPIRGJRFKBBI-GUFVMXPVSA-N. The full InChI is InChI=1S/C38H37N11O8S2/c1-2-46-18-19-47(32(53)31(46)52)36(56)41-27(23-12-6-3-7-13-23)30(51)42-38(40-22-50)34(55)48-28(26(20-58-35(38)48)21-59-37-43-44-45-49(37)39)33(54)57-29(24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-17,22,27,29,35H,2,18-21,39H2,1H3,(H,40,50)(H,41,56)(H,42,51)/t27?,35-,38+/m0/s1.

What are the key properties of benzhydryl (6S,7R)-3-[(1-aminotetrazol-5-yl)sulfanylmethyl]-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6S,7R)-3-[(1-aminotetrazol-5-yl)sulfanylmethyl]-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 839.92 g/mol, XLogP of 0.68, 14 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6S,7R)-3-[(1-aminotetrazol-5-yl)sulfanylmethyl]-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88625632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).