(4-nitrophenyl)methyl (5R,6S)-6-(2-hydroxypropan-2-yl)-3-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanylmethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C28H30N4O10S — CID 57008723

IUPAC(4-nitrophenyl)methyl (5R,6S)-6-(2-hydroxypropan-2-yl)-3-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanylmethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCC(C)(O)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(CSCCNC(=O)OCc3ccc([N+](=O)[O-])cc3)C[C@H]12
InChIInChI=1S/C28H30N4O10S/c1-28(2,36)23-22-13-19(16-43-12-11-29-27(35)42-15-18-5-9-21(10-6-18)32(39)40)24(30(22)25(23)33)26(34)41-14-17-3-7-20(8-4-17)31(37)38/h3-10,22-23,36H,11-16H2,1-2H3,(H,29,35)/t22-,23-/m1/s1
InChIKeyRPCLIWNAKRLOSX-DHIUTWEWSA-N
MW614.63 g/mol
LogP3.46
Rot. Bonds13

About (4-nitrophenyl)methyl (5R,6S)-6-(2-hydroxypropan-2-yl)-3-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanylmethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

(4-nitrophenyl)methyl (5R,6S)-6-(2-hydroxypropan-2-yl)-3-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanylmethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 57008723) has the molecular formula C28H30N4O10S and a molecular weight of 614.63 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (5R,6S)-6-(2-hydroxypropan-2-yl)-3-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanylmethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (5R,6S)-6-(2-hydroxypropan-2-yl)-3-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanylmethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID57008723
Molecular FormulaC28H30N4O10S
Molecular Weight614.63 g/mol
Exact Mass614.17
IUPAC Name(4-nitrophenyl)methyl (5R,6S)-6-(2-hydroxypropan-2-yl)-3-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanylmethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCC(C)(O)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(CSCCNC(=O)OCc3ccc([N+](=O)[O-])cc3)C[C@H]12
InChIInChI=1S/C28H30N4O10S/c1-28(2,36)23-22-13-19(16-43-12-11-29-27(35)42-15-18-5-9-21(10-6-18)32(39)40)24(30(22)25(23)33)26(34)41-14-17-3-7-20(8-4-17)31(37)38/h3-10,22-23,36H,11-16H2,1-2H3,(H,29,35)/t22-,23-/m1/s1
InChIKeyRPCLIWNAKRLOSX-DHIUTWEWSA-N
XLogP3.46
TPSA191.45 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.63
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (4-nitrophenyl)methyl (5R,6S)-6-(2-hydroxypropan-2-yl)-3-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanylmethyl]-7-oxo-1-azabicyclo[3.2.0]hept-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

Related Compounds

(4-nitrophenyl)methyl (5S,6R)-6-(2-hydroxypropan-2-yl)-3-[2-(methylcarbamoylamino)ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70534277
(4-nitrophenyl)methyl 3-(2-acetamidoethylsulfanyl)-6-(2-fluoropropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 151223486
(4-nitrophenyl)methyl 6-[(1R)-1-hydroxyethyl]-3-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 13018197
(4-nitrophenyl)methyl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanyl-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 14489182
(4-nitrophenyl)methyl (5S,6S)-3-(2-acetamidoethylsulfanyl)-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 57088710
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanylmethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 18601945
(5R,6S)-3-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanyl]-6-[2-[(4-nitrophenyl)methoxycarbonyloxy]propan-2-yl]-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 88704707
(4-nitrophenyl)methyl 3-[2-[(1-bromo-2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-6-ethylidene-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70589418
(4-nitrophenyl)methyl (5R,6R)-6-[2-[(4-nitrophenyl)methoxycarbonyloxy]propan-2-yl]-7-oxo-3-pyridin-2-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 154477152
(4-nitrophenyl)methyl (5R,6R)-3-(2-acetamidoethylsulfanyl)-6-[methoxycarbonyl(methyl)amino]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 14581256
(4-nitrophenyl)methyl 3-bromo-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70550064
(4-nitrophenyl)methyl 3-(cyclohexylsulfanylmethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 154130312

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (5R,6S)-6-(2-hydroxypropan-2-yl)-3-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanylmethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (5R,6S)-6-(2-hydroxypropan-2-yl)-3-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanylmethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 57008723) is (4-nitrophenyl)methyl (5R,6S)-6-(2-hydroxypropan-2-yl)-3-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanylmethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (5R,6S)-6-(2-hydroxypropan-2-yl)-3-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanylmethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (5R,6S)-6-(2-hydroxypropan-2-yl)-3-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanylmethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CC(C)(O)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(CSCCNC(=O)OCc3ccc([N+](=O)[O-])cc3)C[C@H]12.
What is the InChIKey of (4-nitrophenyl)methyl (5R,6S)-6-(2-hydroxypropan-2-yl)-3-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanylmethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is RPCLIWNAKRLOSX-DHIUTWEWSA-N. The full InChI is InChI=1S/C28H30N4O10S/c1-28(2,36)23-22-13-19(16-43-12-11-29-27(35)42-15-18-5-9-21(10-6-18)32(39)40)24(30(22)25(23)33)26(34)41-14-17-3-7-20(8-4-17)31(37)38/h3-10,22-23,36H,11-16H2,1-2H3,(H,29,35)/t22-,23-/m1/s1.
What are the key properties of (4-nitrophenyl)methyl (5R,6S)-6-(2-hydroxypropan-2-yl)-3-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanylmethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
(4-nitrophenyl)methyl (5R,6S)-6-(2-hydroxypropan-2-yl)-3-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanylmethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 614.63 g/mol, XLogP of 3.46, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (5R,6S)-6-(2-hydroxypropan-2-yl)-3-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanylmethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 57008723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).