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

C21H23N5O7S — CID 70509131

IUPACtert-butyl (6R)-3-(acetyloxymethyl)-7-[(6-nitro-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(C)(C)C)N2C(=O)C(Nc3nc4ccc([N+](=O)[O-])cc4[nH]3)[C@H]2SC1
InChIInChI=1S/C21H23N5O7S/c1-10(27)32-8-11-9-34-18-15(17(28)25(18)16(11)19(29)33-21(2,3)4)24-20-22-13-6-5-12(26(30)31)7-14(13)23-20/h5-7,15,18H,8-9H2,1-4H3,(H2,22,23,24)/t15?,18-/m1/s1
InChIKeyFZGONIFAEWYWQG-KPMSDPLLSA-N
MW489.51 g/mol
LogP2.33
Rot. Bonds6

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

tert-butyl (6R)-3-(acetyloxymethyl)-7-[(6-nitro-1H-benzimidazol-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 70509131) has the molecular formula C21H23N5O7S and a molecular weight of 489.51 g/mol. Its IUPAC name is tert-butyl (6R)-3-(acetyloxymethyl)-7-[(6-nitro-1H-benzimidazol-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (6R)-3-(acetyloxymethyl)-7-[(6-nitro-1H-benzimidazol-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID70509131
Molecular FormulaC21H23N5O7S
Molecular Weight489.51 g/mol
Exact Mass489.13
IUPAC Nametert-butyl (6R)-3-(acetyloxymethyl)-7-[(6-nitro-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(C)(C)C)N2C(=O)C(Nc3nc4ccc([N+](=O)[O-])cc4[nH]3)[C@H]2SC1
InChIInChI=1S/C21H23N5O7S/c1-10(27)32-8-11-9-34-18-15(17(28)25(18)16(11)19(29)33-21(2,3)4)24-20-22-13-6-5-12(26(30)31)7-14(13)23-20/h5-7,15,18H,8-9H2,1-4H3,(H2,22,23,24)/t15?,18-/m1/s1
InChIKeyFZGONIFAEWYWQG-KPMSDPLLSA-N
XLogP2.33
TPSA156.76 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.51
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (7R)-3-(acetyloxymethyl)-7-[(6-nitro-1H-benzimidazol-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 14891908
tert-butyl (6S)-3-(acetyloxymethyl)-7-[[6-(aminomethyl)-1H-benzimidazol-2-yl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70509621
tert-butyl (7R)-3-(acetyloxymethyl)-7-(1H-imidazo[4,5-b]pyridin-2-ylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 14891910
(6R)-3-(acetyloxymethyl)-7-[(6-amino-1H-benzimidazol-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70510249
tert-butyl 3-(acetyloxymethyl)-7-[[2-[(9-nitro-6,11-dihydro-5H-benzo[a]carbazol-3-yl)oxy]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 142541404
tert-butyl (6R,7R)-3-(acetyloxymethyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 14193237
tert-butyl (7R)-3-(acetyloxymethyl)-8-oxo-7-[(2,2,2-trifluoroacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88705981
2-[[(6R)-3-(acetyloxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamoyl]benzoic acid
CID 70633183
tert-butyl (6R)-3-(acetyloxymethyl)-7-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 139839521
2,2,2-trichloroethyl (6R)-3-(acetyloxymethyl)-7-[(4-nitrophenyl)methoxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70634580
tert-butyl 3-(acetyloxymethyl)-7-fluoro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 18955991
tert-butyl (7S)-3-(acetyloxymethyl)-7-fluoro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 18605642

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6R)-3-(acetyloxymethyl)-7-[(6-nitro-1H-benzimidazol-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of tert-butyl (6R)-3-(acetyloxymethyl)-7-[(6-nitro-1H-benzimidazol-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 70509131) is tert-butyl (6R)-3-(acetyloxymethyl)-7-[(6-nitro-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 tert-butyl (6R)-3-(acetyloxymethyl)-7-[(6-nitro-1H-benzimidazol-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for tert-butyl (6R)-3-(acetyloxymethyl)-7-[(6-nitro-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(C)(C)C)N2C(=O)C(Nc3nc4ccc([N+](=O)[O-])cc4[nH]3)[C@H]2SC1.
What is the InChIKey of tert-butyl (6R)-3-(acetyloxymethyl)-7-[(6-nitro-1H-benzimidazol-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is FZGONIFAEWYWQG-KPMSDPLLSA-N. The full InChI is InChI=1S/C21H23N5O7S/c1-10(27)32-8-11-9-34-18-15(17(28)25(18)16(11)19(29)33-21(2,3)4)24-20-22-13-6-5-12(26(30)31)7-14(13)23-20/h5-7,15,18H,8-9H2,1-4H3,(H2,22,23,24)/t15?,18-/m1/s1.
What are the key properties of tert-butyl (6R)-3-(acetyloxymethyl)-7-[(6-nitro-1H-benzimidazol-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
tert-butyl (6R)-3-(acetyloxymethyl)-7-[(6-nitro-1H-benzimidazol-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 489.51 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6R)-3-(acetyloxymethyl)-7-[(6-nitro-1H-benzimidazol-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 70509131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).