benzhydryl (6R,7R)-3-(5-methoxycarbonyl-1-methylpyrazol-3-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C32H28N4O6S2 — CID 90677847

IUPACbenzhydryl (6R,7R)-3-(5-methoxycarbonyl-1-methylpyrazol-3-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCOC(=O)c1cc(C2=C(C(=O)OC(c3ccccc3)c3ccccc3)N3C(=O)[C@@H](NC(=O)Cc4cccs4)[C@H]3SC2)nn1C
InChIInChI=1S/C32H28N4O6S2/c1-35-24(31(39)41-2)17-23(34-35)22-18-44-30-26(33-25(37)16-21-14-9-15-43-21)29(38)36(30)27(22)32(40)42-28(19-10-5-3-6-11-19)20-12-7-4-8-13-20/h3-15,17,26,28,30H,16,18H2,1-2H3,(H,33,37)/t26-,30-/m1/s1
InChIKeyROMVQWJLRPTPQO-PDDLMNHVSA-N
MW628.73 g/mol
LogP3.95
Rot. Bonds9

About benzhydryl (6R,7R)-3-(5-methoxycarbonyl-1-methylpyrazol-3-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R,7R)-3-(5-methoxycarbonyl-1-methylpyrazol-3-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 90677847) has the molecular formula C32H28N4O6S2 and a molecular weight of 628.73 g/mol. Its IUPAC name is benzhydryl (6R,7R)-3-(5-methoxycarbonyl-1-methylpyrazol-3-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namebenzhydryl (6R,7R)-3-(5-methoxycarbonyl-1-methylpyrazol-3-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID90677847
Molecular FormulaC32H28N4O6S2
Molecular Weight628.73 g/mol
Exact Mass628.15
IUPAC Namebenzhydryl (6R,7R)-3-(5-methoxycarbonyl-1-methylpyrazol-3-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCOC(=O)c1cc(C2=C(C(=O)OC(c3ccccc3)c3ccccc3)N3C(=O)[C@@H](NC(=O)Cc4cccs4)[C@H]3SC2)nn1C
InChIInChI=1S/C32H28N4O6S2/c1-35-24(31(39)41-2)17-23(34-35)22-18-44-30-26(33-25(37)16-21-14-9-15-43-21)29(38)36(30)27(22)32(40)42-28(19-10-5-3-6-11-19)20-12-7-4-8-13-20/h3-15,17,26,28,30H,16,18H2,1-2H3,(H,33,37)/t26-,30-/m1/s1
InChIKeyROMVQWJLRPTPQO-PDDLMNHVSA-N
XLogP3.95
TPSA119.83 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.73
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze benzhydryl (6R,7R)-3-(5-methoxycarbonyl-1-methylpyrazol-3-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R,7R)-3-(5-methoxycarbonyl-1-methylpyrazol-3-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of benzhydryl (6R,7R)-3-(5-methoxycarbonyl-1-methylpyrazol-3-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 90677847) is benzhydryl (6R,7R)-3-(5-methoxycarbonyl-1-methylpyrazol-3-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for benzhydryl (6R,7R)-3-(5-methoxycarbonyl-1-methylpyrazol-3-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for benzhydryl (6R,7R)-3-(5-methoxycarbonyl-1-methylpyrazol-3-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COC(=O)c1cc(C2=C(C(=O)OC(c3ccccc3)c3ccccc3)N3C(=O)[C@@H](NC(=O)Cc4cccs4)[C@H]3SC2)nn1C.
What is the InChIKey of benzhydryl (6R,7R)-3-(5-methoxycarbonyl-1-methylpyrazol-3-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is ROMVQWJLRPTPQO-PDDLMNHVSA-N. The full InChI is InChI=1S/C32H28N4O6S2/c1-35-24(31(39)41-2)17-23(34-35)22-18-44-30-26(33-25(37)16-21-14-9-15-43-21)29(38)36(30)27(22)32(40)42-28(19-10-5-3-6-11-19)20-12-7-4-8-13-20/h3-15,17,26,28,30H,16,18H2,1-2H3,(H,33,37)/t26-,30-/m1/s1.
What are the key properties of benzhydryl (6R,7R)-3-(5-methoxycarbonyl-1-methylpyrazol-3-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
benzhydryl (6R,7R)-3-(5-methoxycarbonyl-1-methylpyrazol-3-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 628.73 g/mol, XLogP of 3.95, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (6R,7R)-3-(5-methoxycarbonyl-1-methylpyrazol-3-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 90677847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).