benzhydryl (7R)-3-(acetyloxymethyl)-7-[(6-fluoro-1H-benzimidazol-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C30H25FN4O5S — CID 14891888

IUPACbenzhydryl (7R)-3-(acetyloxymethyl)-7-[(6-fluoro-1H-benzimidazol-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC(=O)OCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](Nc3nc4ccc(F)cc4[nH]3)C2SC1
InChIInChI=1S/C30H25FN4O5S/c1-17(36)39-15-20-16-41-28-24(34-30-32-22-13-12-21(31)14-23(22)33-30)27(37)35(28)25(20)29(38)40-26(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-14,24,26,28H,15-16H2,1H3,(H2,32,33,34)/t24-,28?/m1/s1
InChIKeyBSEGRNAFIKTZAI-RIBGEGAISA-N
MW572.62 g/mol
LogP4.55
Rot. Bonds8

About benzhydryl (7R)-3-(acetyloxymethyl)-7-[(6-fluoro-1H-benzimidazol-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (7R)-3-(acetyloxymethyl)-7-[(6-fluoro-1H-benzimidazol-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 14891888) has the molecular formula C30H25FN4O5S and a molecular weight of 572.62 g/mol. Its IUPAC name is benzhydryl (7R)-3-(acetyloxymethyl)-7-[(6-fluoro-1H-benzimidazol-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namebenzhydryl (7R)-3-(acetyloxymethyl)-7-[(6-fluoro-1H-benzimidazol-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID14891888
Molecular FormulaC30H25FN4O5S
Molecular Weight572.62 g/mol
Exact Mass572.15
IUPAC Namebenzhydryl (7R)-3-(acetyloxymethyl)-7-[(6-fluoro-1H-benzimidazol-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC(=O)OCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](Nc3nc4ccc(F)cc4[nH]3)C2SC1
InChIInChI=1S/C30H25FN4O5S/c1-17(36)39-15-20-16-41-28-24(34-30-32-22-13-12-21(31)14-23(22)33-30)27(37)35(28)25(20)29(38)40-26(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-14,24,26,28H,15-16H2,1H3,(H2,32,33,34)/t24-,28?/m1/s1
InChIKeyBSEGRNAFIKTZAI-RIBGEGAISA-N
XLogP4.55
TPSA113.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.62
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of benzhydryl (7R)-3-(acetyloxymethyl)-7-[(6-fluoro-1H-benzimidazol-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of benzhydryl (7R)-3-(acetyloxymethyl)-7-[(6-fluoro-1H-benzimidazol-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 14891888) is benzhydryl (7R)-3-(acetyloxymethyl)-7-[(6-fluoro-1H-benzimidazol-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for benzhydryl (7R)-3-(acetyloxymethyl)-7-[(6-fluoro-1H-benzimidazol-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for benzhydryl (7R)-3-(acetyloxymethyl)-7-[(6-fluoro-1H-benzimidazol-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(=O)OCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](Nc3nc4ccc(F)cc4[nH]3)C2SC1.
What is the InChIKey of benzhydryl (7R)-3-(acetyloxymethyl)-7-[(6-fluoro-1H-benzimidazol-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is BSEGRNAFIKTZAI-RIBGEGAISA-N. The full InChI is InChI=1S/C30H25FN4O5S/c1-17(36)39-15-20-16-41-28-24(34-30-32-22-13-12-21(31)14-23(22)33-30)27(37)35(28)25(20)29(38)40-26(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-14,24,26,28H,15-16H2,1H3,(H2,32,33,34)/t24-,28?/m1/s1.
What are the key properties of benzhydryl (7R)-3-(acetyloxymethyl)-7-[(6-fluoro-1H-benzimidazol-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
benzhydryl (7R)-3-(acetyloxymethyl)-7-[(6-fluoro-1H-benzimidazol-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 572.62 g/mol, XLogP of 4.55, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (7R)-3-(acetyloxymethyl)-7-[(6-fluoro-1H-benzimidazol-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 14891888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).