tert-butyl (6R,7R)-3-[acetyloxy-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]methyl]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C28H36N4O9S — CID 18599208

IUPACtert-butyl (6R,7R)-3-[acetyloxy-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]methyl]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC(=O)OC(NC(=O)C(NC(=O)OC(C)(C)C)c1ccccc1)C1=C(C(=O)OC(C)(C)C)N2C(=O)[C@@H](NC=O)[C@H]2SC1
InChIInChI=1S/C28H36N4O9S/c1-15(34)39-22(31-21(35)18(16-11-9-8-10-12-16)30-26(38)41-28(5,6)7)17-13-42-24-19(29-14-33)23(36)32(24)20(17)25(37)40-27(2,3)4/h8-12,14,18-19,22,24H,13H2,1-7H3,(H,29,33)(H,30,38)(H,31,35)/t18?,19-,22?,24-/m1/s1
InChIKeyPQWBVIXETDEXDM-KJVFQHSASA-N
MW604.68 g/mol
LogP1.88
Rot. Bonds9

About tert-butyl (6R,7R)-3-[acetyloxy-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]methyl]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

tert-butyl (6R,7R)-3-[acetyloxy-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]methyl]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 18599208) has the molecular formula C28H36N4O9S and a molecular weight of 604.68 g/mol. Its IUPAC name is tert-butyl (6R,7R)-3-[acetyloxy-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]methyl]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (6R,7R)-3-[acetyloxy-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]methyl]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID18599208
Molecular FormulaC28H36N4O9S
Molecular Weight604.68 g/mol
Exact Mass604.22
IUPAC Nametert-butyl (6R,7R)-3-[acetyloxy-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]methyl]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC(=O)OC(NC(=O)C(NC(=O)OC(C)(C)C)c1ccccc1)C1=C(C(=O)OC(C)(C)C)N2C(=O)[C@@H](NC=O)[C@H]2SC1
InChIInChI=1S/C28H36N4O9S/c1-15(34)39-22(31-21(35)18(16-11-9-8-10-12-16)30-26(38)41-28(5,6)7)17-13-42-24-19(29-14-33)23(36)32(24)20(17)25(37)40-27(2,3)4/h8-12,14,18-19,22,24H,13H2,1-7H3,(H,29,33)(H,30,38)(H,31,35)/t18?,19-,22?,24-/m1/s1
InChIKeyPQWBVIXETDEXDM-KJVFQHSASA-N
XLogP1.88
TPSA169.44 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.68
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze tert-butyl (6R,7R)-3-[acetyloxy-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]methyl]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (6R,7S)-3-[acetyloxy-[(2-amino-2-phenylacetyl)amino]methyl]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 56609539
(6R,7S)-3-[acetyloxy-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]methyl]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 56621616
tert-butyl (6R,7R)-3-[acetyloxy-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-thiophen-2-ylacetyl]amino]methyl]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 18599193
[(6R,7R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-triphenylphosphanium iodide
CID 88802377
benzhydryl (6S,7R)-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-3-methylsulfinyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 57222620
(6R,7R)-3-(hydroxymethyl)-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70525889
benzhydryl (6R,7R)-7-[[2-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70454419
benzhydryl (6S,7R)-3-(chloromethyl)-7-[[2-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54314708
benzhydryl (6R,7R)-7-[[(2R)-2-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-[(E)-3-iodoprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 150777145
benzhydryl (6R,7R)-3-[acetyloxy-(hydroxyamino)methyl]-8-oxo-7-[[2-[(2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 56621796
benzhydryl 3-[2-(4-methylphenyl)sulfonyloxyethenyl]-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 57111297
benzhydryl (6R)-3-[(E)-2-chloroethenyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88686871

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6R,7R)-3-[acetyloxy-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]methyl]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of tert-butyl (6R,7R)-3-[acetyloxy-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]methyl]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 18599208) is tert-butyl (6R,7R)-3-[acetyloxy-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]methyl]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for tert-butyl (6R,7R)-3-[acetyloxy-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]methyl]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for tert-butyl (6R,7R)-3-[acetyloxy-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]methyl]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(=O)OC(NC(=O)C(NC(=O)OC(C)(C)C)c1ccccc1)C1=C(C(=O)OC(C)(C)C)N2C(=O)[C@@H](NC=O)[C@H]2SC1.
What is the InChIKey of tert-butyl (6R,7R)-3-[acetyloxy-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]methyl]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is PQWBVIXETDEXDM-KJVFQHSASA-N. The full InChI is InChI=1S/C28H36N4O9S/c1-15(34)39-22(31-21(35)18(16-11-9-8-10-12-16)30-26(38)41-28(5,6)7)17-13-42-24-19(29-14-33)23(36)32(24)20(17)25(37)40-27(2,3)4/h8-12,14,18-19,22,24H,13H2,1-7H3,(H,29,33)(H,30,38)(H,31,35)/t18?,19-,22?,24-/m1/s1.
What are the key properties of tert-butyl (6R,7R)-3-[acetyloxy-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]methyl]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
tert-butyl (6R,7R)-3-[acetyloxy-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]methyl]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 604.68 g/mol, XLogP of 1.88, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6R,7R)-3-[acetyloxy-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]methyl]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 18599208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).