3-[[(6R,7R)-3-(acetyloxymethyl)-2-benzhydryloxycarbonyl-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-3-oxo-2-phenylpropanoic acid

C33H30N2O9S — CID 22818056

IUPAC3-[[(6R,7R)-3-(acetyloxymethyl)-2-benzhydryloxycarbonyl-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-3-oxo-2-phenylpropanoic acid
SMILESCO[C@]1(NC(=O)C(C(=O)O)c2ccccc2)C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(COC(C)=O)CS[C@@H]21
InChIInChI=1S/C33H30N2O9S/c1-20(36)43-18-24-19-45-32-33(42-2,34-28(37)25(29(38)39)21-12-6-3-7-13-21)31(41)35(32)26(24)30(40)44-27(22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-17,25,27,32H,18-19H2,1-2H3,(H,34,37)(H,38,39)/t25?,32-,33-/m1/s1
InChIKeyXBCVLXLDBQGPET-RFIRWQGWSA-N
MW630.68 g/mol
LogP3.38
Rot. Bonds11

About 3-[[(6R,7R)-3-(acetyloxymethyl)-2-benzhydryloxycarbonyl-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-3-oxo-2-phenylpropanoic acid

3-[[(6R,7R)-3-(acetyloxymethyl)-2-benzhydryloxycarbonyl-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-3-oxo-2-phenylpropanoic acid (PubChem CID 22818056) has the molecular formula C33H30N2O9S and a molecular weight of 630.68 g/mol. Its IUPAC name is 3-[[(6R,7R)-3-(acetyloxymethyl)-2-benzhydryloxycarbonyl-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-3-oxo-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-[[(6R,7R)-3-(acetyloxymethyl)-2-benzhydryloxycarbonyl-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-3-oxo-2-phenylpropanoic acid
PubChem CID22818056
Molecular FormulaC33H30N2O9S
Molecular Weight630.68 g/mol
Exact Mass630.17
IUPAC Name3-[[(6R,7R)-3-(acetyloxymethyl)-2-benzhydryloxycarbonyl-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-3-oxo-2-phenylpropanoic acid
SMILESCO[C@]1(NC(=O)C(C(=O)O)c2ccccc2)C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(COC(C)=O)CS[C@@H]21
InChIInChI=1S/C33H30N2O9S/c1-20(36)43-18-24-19-45-32-33(42-2,34-28(37)25(29(38)39)21-12-6-3-7-13-21)31(41)35(32)26(24)30(40)44-27(22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-17,25,27,32H,18-19H2,1-2H3,(H,34,37)(H,38,39)/t25?,32-,33-/m1/s1
InChIKeyXBCVLXLDBQGPET-RFIRWQGWSA-N
XLogP3.38
TPSA148.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.68
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3-[[(6R,7R)-3-(acetyloxymethyl)-2-benzhydryloxycarbonyl-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-3-oxo-2-phenylpropanoic acid with MolForge

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Related Compounds

benzhydryl (6S,7S)-3-(acetyloxymethyl)-7-methoxy-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 57245763
benzhydryl (6R,7R)-3-(acetyloxymethyl)-7-amino-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 12911703
(6S)-3-(acetyloxymethyl)-7-[(2-hydroxy-2-phenylacetyl)amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22794662
benzhydryl (6S,7S)-7-acetamido-3-(hydroxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70604700
benzhydryl (6R,7S)-7-[(2-amino-2-thiophen-2-ylacetyl)amino]-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
CID 70582935
benzhydryl (6R,7R)-7-acetyloxy-3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
CID 22818092
(6R)-3-(acetyloxymethyl)-7-amino-2-benzhydryloxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carbodithioic acid
CID 54201571
benzhydryl (6R,7R)-3-(acetyloxymethyl)-7-amino-8-oxo-7-phenylmethoxy-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 22819857
(6R,7S)-3-(acetyloxymethyl)-7-[[2-amino-2-(furan-2-yl)acetyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70584340
(6S)-3-(2-bromoethoxycarbonyl)-7-[(2-carboxy-2-phenylacetyl)amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54168931
benzhydryl (6R,7S)-7-amino-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 12774319
disodium;(6R,7S)-3-(acetyloxymethyl)-7-(2-amino-2-carboxyethoxy)-7-[(2-carboxylato-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 22819891

Frequently Asked Questions

What is the IUPAC name of 3-[[(6R,7R)-3-(acetyloxymethyl)-2-benzhydryloxycarbonyl-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-3-oxo-2-phenylpropanoic acid?
The IUPAC name of 3-[[(6R,7R)-3-(acetyloxymethyl)-2-benzhydryloxycarbonyl-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-3-oxo-2-phenylpropanoic acid (CID 22818056) is 3-[[(6R,7R)-3-(acetyloxymethyl)-2-benzhydryloxycarbonyl-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-3-oxo-2-phenylpropanoic acid.
What is the SMILES notation for 3-[[(6R,7R)-3-(acetyloxymethyl)-2-benzhydryloxycarbonyl-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-3-oxo-2-phenylpropanoic acid?
The canonical SMILES for 3-[[(6R,7R)-3-(acetyloxymethyl)-2-benzhydryloxycarbonyl-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-3-oxo-2-phenylpropanoic acid is CO[C@]1(NC(=O)C(C(=O)O)c2ccccc2)C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(COC(C)=O)CS[C@@H]21.
What is the InChIKey of 3-[[(6R,7R)-3-(acetyloxymethyl)-2-benzhydryloxycarbonyl-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-3-oxo-2-phenylpropanoic acid?
The InChIKey is XBCVLXLDBQGPET-RFIRWQGWSA-N. The full InChI is InChI=1S/C33H30N2O9S/c1-20(36)43-18-24-19-45-32-33(42-2,34-28(37)25(29(38)39)21-12-6-3-7-13-21)31(41)35(32)26(24)30(40)44-27(22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-17,25,27,32H,18-19H2,1-2H3,(H,34,37)(H,38,39)/t25?,32-,33-/m1/s1.
What are the key properties of 3-[[(6R,7R)-3-(acetyloxymethyl)-2-benzhydryloxycarbonyl-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-3-oxo-2-phenylpropanoic acid?
3-[[(6R,7R)-3-(acetyloxymethyl)-2-benzhydryloxycarbonyl-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-3-oxo-2-phenylpropanoic acid has a molecular weight of 630.68 g/mol, XLogP of 3.38, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(6R,7R)-3-(acetyloxymethyl)-2-benzhydryloxycarbonyl-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-3-oxo-2-phenylpropanoic acid is sourced from PubChem (CID 22818056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).