(7R)-3-[[4-[8-nitro-4-oxo-6-(trichloromethyl)-1,3-benzothiazin-2-yl]piperazine-1-carbonyl]oxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C30H25Cl3N6O9S2 — CID 155924621

IUPAC(7R)-3-[[4-[8-nitro-4-oxo-6-(trichloromethyl)-1,3-benzothiazin-2-yl]piperazine-1-carbonyl]oxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESO=C(Cc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=O)N3CCN(c4nc(=O)c5cc(C(Cl)(Cl)Cl)cc([N+](=O)[O-])c5s4)CC3)CSC12
InChIInChI=1S/C30H25Cl3N6O9S2/c31-30(32,33)17-11-18-23(19(12-17)39(46)47)50-28(35-24(18)41)36-6-8-37(9-7-36)29(45)48-13-16-14-49-26-21(25(42)38(26)22(16)27(43)44)34-20(40)10-15-4-2-1-3-5-15/h1-5,11-12,21,26H,6-10,13-14H2,(H,34,40)(H,43,44)/t21-,26?/m1/s1
InChIKeyMAVRHUVYGLRSRE-OSMGYRLQSA-N
MW784.06 g/mol
LogP3.63
Rot. Bonds8

About (7R)-3-[[4-[8-nitro-4-oxo-6-(trichloromethyl)-1,3-benzothiazin-2-yl]piperazine-1-carbonyl]oxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(7R)-3-[[4-[8-nitro-4-oxo-6-(trichloromethyl)-1,3-benzothiazin-2-yl]piperazine-1-carbonyl]oxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 155924621) has the molecular formula C30H25Cl3N6O9S2 and a molecular weight of 784.06 g/mol. Its IUPAC name is (7R)-3-[[4-[8-nitro-4-oxo-6-(trichloromethyl)-1,3-benzothiazin-2-yl]piperazine-1-carbonyl]oxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(7R)-3-[[4-[8-nitro-4-oxo-6-(trichloromethyl)-1,3-benzothiazin-2-yl]piperazine-1-carbonyl]oxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID155924621
Molecular FormulaC30H25Cl3N6O9S2
Molecular Weight784.06 g/mol
Exact Mass782.02
IUPAC Name(7R)-3-[[4-[8-nitro-4-oxo-6-(trichloromethyl)-1,3-benzothiazin-2-yl]piperazine-1-carbonyl]oxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESO=C(Cc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=O)N3CCN(c4nc(=O)c5cc(C(Cl)(Cl)Cl)cc([N+](=O)[O-])c5s4)CC3)CSC12
InChIInChI=1S/C30H25Cl3N6O9S2/c31-30(32,33)17-11-18-23(19(12-17)39(46)47)50-28(35-24(18)41)36-6-8-37(9-7-36)29(45)48-13-16-14-49-26-21(25(42)38(26)22(16)27(43)44)34-20(40)10-15-4-2-1-3-5-15/h1-5,11-12,21,26H,6-10,13-14H2,(H,34,40)(H,43,44)/t21-,26?/m1/s1
InChIKeyMAVRHUVYGLRSRE-OSMGYRLQSA-N
XLogP3.63
TPSA192.59 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.06
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (7R)-3-[[4-[8-nitro-4-oxo-6-(trichloromethyl)-1,3-benzothiazin-2-yl]piperazine-1-carbonyl]oxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (6R,7R)-3-[[4-[8-nitro-4-oxo-6-(trifluoromethyl)-1,3-benzothiazin-2-yl]piperazine-1-carbonyl]oxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 127031914
(6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-[(2,2,2-trichloroacetyl)carbamoyloxymethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 58857154
(6S)-3-[(4-nitrophenoxy)carbonyloxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22865917
(6R,7R)-8-oxo-3-(3-oxobutanoyloxymethyl)-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70542433
sodium;(6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride
CID 173320621
(6R)-3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 67128725
(6S,7R)-3-(iodomethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 56628305
(Z)-[(6R,7R)-2-carboxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methoxyimino-oxido-(4-pyrimidin-2-ylpiperazin-1-yl)azanium
CID 71472663
(6R,7R)-3-[[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxo-2,3-dihydroquinolin-7-yl)piperazine-1-carbonyl]oxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 146613414
1,1'-biphenyl;(6R)-3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70398558
sodium 3-(acetyloxymethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 23670477
(4-nitrophenyl)methyl (6S)-3-(carbamoyloxymethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54079747

Frequently Asked Questions

What is the IUPAC name of (7R)-3-[[4-[8-nitro-4-oxo-6-(trichloromethyl)-1,3-benzothiazin-2-yl]piperazine-1-carbonyl]oxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (7R)-3-[[4-[8-nitro-4-oxo-6-(trichloromethyl)-1,3-benzothiazin-2-yl]piperazine-1-carbonyl]oxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 155924621) is (7R)-3-[[4-[8-nitro-4-oxo-6-(trichloromethyl)-1,3-benzothiazin-2-yl]piperazine-1-carbonyl]oxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (7R)-3-[[4-[8-nitro-4-oxo-6-(trichloromethyl)-1,3-benzothiazin-2-yl]piperazine-1-carbonyl]oxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (7R)-3-[[4-[8-nitro-4-oxo-6-(trichloromethyl)-1,3-benzothiazin-2-yl]piperazine-1-carbonyl]oxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=O)N3CCN(c4nc(=O)c5cc(C(Cl)(Cl)Cl)cc([N+](=O)[O-])c5s4)CC3)CSC12.
What is the InChIKey of (7R)-3-[[4-[8-nitro-4-oxo-6-(trichloromethyl)-1,3-benzothiazin-2-yl]piperazine-1-carbonyl]oxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is MAVRHUVYGLRSRE-OSMGYRLQSA-N. The full InChI is InChI=1S/C30H25Cl3N6O9S2/c31-30(32,33)17-11-18-23(19(12-17)39(46)47)50-28(35-24(18)41)36-6-8-37(9-7-36)29(45)48-13-16-14-49-26-21(25(42)38(26)22(16)27(43)44)34-20(40)10-15-4-2-1-3-5-15/h1-5,11-12,21,26H,6-10,13-14H2,(H,34,40)(H,43,44)/t21-,26?/m1/s1.
What are the key properties of (7R)-3-[[4-[8-nitro-4-oxo-6-(trichloromethyl)-1,3-benzothiazin-2-yl]piperazine-1-carbonyl]oxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(7R)-3-[[4-[8-nitro-4-oxo-6-(trichloromethyl)-1,3-benzothiazin-2-yl]piperazine-1-carbonyl]oxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 784.06 g/mol, XLogP of 3.63, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-3-[[4-[8-nitro-4-oxo-6-(trichloromethyl)-1,3-benzothiazin-2-yl]piperazine-1-carbonyl]oxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 155924621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).