(4-nitrophenyl)methyl (2S,3R,5R,6R)-3-(carbamoyloxymethyl)-6-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C27H23Cl2N5O9S — CID 70489636

IUPAC(4-nitrophenyl)methyl (2S,3R,5R,6R)-3-(carbamoyloxymethyl)-6-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1S[C@@](C)(COC(N)=O)[C@@H]2C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H23Cl2N5O9S/c1-12-17(19(32-43-12)18-15(28)4-3-5-16(18)29)22(35)31-20-23(36)33-21(27(2,44-24(20)33)11-42-26(30)38)25(37)41-10-13-6-8-14(9-7-13)34(39)40/h3-9,20-21,24H,10-11H2,1-2H3,(H2,30,38)(H,31,35)/t20-,21+,24-,27+/m1/s1
InChIKeyWGRPSCCZIVTSNU-CFQDUWEQSA-N
MW664.48 g/mol
LogP3.84
Rot. Bonds9

About (4-nitrophenyl)methyl (2S,3R,5R,6R)-3-(carbamoyloxymethyl)-6-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

(4-nitrophenyl)methyl (2S,3R,5R,6R)-3-(carbamoyloxymethyl)-6-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 70489636) has the molecular formula C27H23Cl2N5O9S and a molecular weight of 664.48 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2S,3R,5R,6R)-3-(carbamoyloxymethyl)-6-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (2S,3R,5R,6R)-3-(carbamoyloxymethyl)-6-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID70489636
Molecular FormulaC27H23Cl2N5O9S
Molecular Weight664.48 g/mol
Exact Mass663.06
IUPAC Name(4-nitrophenyl)methyl (2S,3R,5R,6R)-3-(carbamoyloxymethyl)-6-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1S[C@@](C)(COC(N)=O)[C@@H]2C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H23Cl2N5O9S/c1-12-17(19(32-43-12)18-15(28)4-3-5-16(18)29)22(35)31-20-23(36)33-21(27(2,44-24(20)33)11-42-26(30)38)25(37)41-10-13-6-8-14(9-7-13)34(39)40/h3-9,20-21,24H,10-11H2,1-2H3,(H2,30,38)(H,31,35)/t20-,21+,24-,27+/m1/s1
InChIKeyWGRPSCCZIVTSNU-CFQDUWEQSA-N
XLogP3.84
TPSA197.20 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.48
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (4-nitrophenyl)methyl (2S,3R,5R,6R)-3-(carbamoyloxymethyl)-6-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate with MolForge

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Related Compounds

sodium (2R,5S,6S)-6-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 23684995
6-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 3041
(2R,5R,6R)-6-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 6093272
(2S,5R,6R)-6-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;sulfuric acid
CID 146459698
(4-nitrophenyl)methyl (2S,5R)-6-[(2-chloroacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70541015
(2S,5R)-6-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 12884190
N-[[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]carbamoyl]-4-nitrobenzamide
CID 4617530
(4-nitrophenyl)methyl (5R)-3,3-dimethyl-7-oxo-6-(3-phenylpropanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70553395
(4-nitrophenyl)methyl (2S,3R,5R,6R)-3-(acetylcarbamoyloxymethyl)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70489758
3-(2-chloro-6-fluorophenyl)-N-[3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-5-methyl-1,2-oxazole-4-carboxamide
CID 70604809
(4-nitrophenyl)methyl (3R,5R)-3-methyl-3-(nitrooxymethyl)-7-oxo-6-(4,5,6,7-tetramethyl-1,3-dioxoisoindol-2-yl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 88829509
methyl (2S,5R,6R)-3,3-dimethyl-6-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 23278033

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (2S,3R,5R,6R)-3-(carbamoyloxymethyl)-6-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (2S,3R,5R,6R)-3-(carbamoyloxymethyl)-6-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 70489636) is (4-nitrophenyl)methyl (2S,3R,5R,6R)-3-(carbamoyloxymethyl)-6-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (2S,3R,5R,6R)-3-(carbamoyloxymethyl)-6-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (2S,3R,5R,6R)-3-(carbamoyloxymethyl)-6-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1S[C@@](C)(COC(N)=O)[C@@H]2C(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl (2S,3R,5R,6R)-3-(carbamoyloxymethyl)-6-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is WGRPSCCZIVTSNU-CFQDUWEQSA-N. The full InChI is InChI=1S/C27H23Cl2N5O9S/c1-12-17(19(32-43-12)18-15(28)4-3-5-16(18)29)22(35)31-20-23(36)33-21(27(2,44-24(20)33)11-42-26(30)38)25(37)41-10-13-6-8-14(9-7-13)34(39)40/h3-9,20-21,24H,10-11H2,1-2H3,(H2,30,38)(H,31,35)/t20-,21+,24-,27+/m1/s1.
What are the key properties of (4-nitrophenyl)methyl (2S,3R,5R,6R)-3-(carbamoyloxymethyl)-6-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
(4-nitrophenyl)methyl (2S,3R,5R,6R)-3-(carbamoyloxymethyl)-6-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 664.48 g/mol, XLogP of 3.84, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (2S,3R,5R,6R)-3-(carbamoyloxymethyl)-6-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 70489636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).