9-[2-carboxy-4-[[(6R)-2-carboxy-7-[[2-[(6-chloro-7-oxido-2-oxochromene-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]phenyl]-6-oxoxanthen-3-olate

C40H24ClN3O13S2-2 — CID 102513118

IUPAC9-[2-carboxy-4-[[(6R)-2-carboxy-7-[[2-[(6-chloro-7-oxido-2-oxochromene-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]phenyl]-6-oxoxanthen-3-olate
SMILESO=C(CNC(=O)c1cc2cc(Cl)c([O-])cc2oc1=O)NC1C(=O)N2C(C(=O)O)=C(CSc3ccc(-c4c5ccc(=O)cc-5oc5cc([O-])ccc45)c(C(=O)O)c3)CS[C@H]12
InChIInChI=1S/C40H26ClN3O13S2/c41-26-8-16-7-25(40(55)57-28(16)12-27(26)47)35(49)42-13-31(48)43-33-36(50)44-34(39(53)54)17(15-59-37(33)44)14-58-20-3-6-21(24(11-20)38(51)52)32-22-4-1-18(45)9-29(22)56-30-10-19(46)2-5-23(30)32/h1-12,33,37,45,47H,13-15H2,(H,42,49)(H,43,48)(H,51,52)(H,53,54)/p-2/t33?,37-/m1/s1
InChIKeyPPKNYFHOGOVCAM-QLHACJPQSA-L
MW854.23 g/mol
LogP3.43
Rot. Bonds10

About 9-[2-carboxy-4-[[(6R)-2-carboxy-7-[[2-[(6-chloro-7-oxido-2-oxochromene-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]phenyl]-6-oxoxanthen-3-olate

9-[2-carboxy-4-[[(6R)-2-carboxy-7-[[2-[(6-chloro-7-oxido-2-oxochromene-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]phenyl]-6-oxoxanthen-3-olate (PubChem CID 102513118) has the molecular formula C40H24ClN3O13S2-2 and a molecular weight of 854.23 g/mol. Its IUPAC name is 9-[2-carboxy-4-[[(6R)-2-carboxy-7-[[2-[(6-chloro-7-oxido-2-oxochromene-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]phenyl]-6-oxoxanthen-3-olate.

Molecular Properties

Compound Name9-[2-carboxy-4-[[(6R)-2-carboxy-7-[[2-[(6-chloro-7-oxido-2-oxochromene-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]phenyl]-6-oxoxanthen-3-olate
PubChem CID102513118
Molecular FormulaC40H24ClN3O13S2-2
Molecular Weight854.23 g/mol
Exact Mass853.05
IUPAC Name9-[2-carboxy-4-[[(6R)-2-carboxy-7-[[2-[(6-chloro-7-oxido-2-oxochromene-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]phenyl]-6-oxoxanthen-3-olate
SMILESO=C(CNC(=O)c1cc2cc(Cl)c([O-])cc2oc1=O)NC1C(=O)N2C(C(=O)O)=C(CSc3ccc(-c4c5ccc(=O)cc-5oc5cc([O-])ccc45)c(C(=O)O)c3)CS[C@H]12
InChIInChI=1S/C40H26ClN3O13S2/c41-26-8-16-7-25(40(55)57-28(16)12-27(26)47)35(49)42-13-31(48)43-33-36(50)44-34(39(53)54)17(15-59-37(33)44)14-58-20-3-6-21(24(11-20)38(51)52)32-22-4-1-18(45)9-29(22)56-30-10-19(46)2-5-23(30)32/h1-12,33,37,45,47H,13-15H2,(H,42,49)(H,43,48)(H,51,52)(H,53,54)/p-2/t33?,37-/m1/s1
InChIKeyPPKNYFHOGOVCAM-QLHACJPQSA-L
XLogP3.43
TPSA259.65 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.23
LogP ≤ 53.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 9-[2-carboxy-4-[[(6R)-2-carboxy-7-[[2-[(6-chloro-7-oxido-2-oxochromene-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]phenyl]-6-oxoxanthen-3-olate with MolForge

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Related Compounds

(6R)-3-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]sulfanylmethyl]-7-[[2-[(6-chloro-7-hydroxy-2-oxochromene-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 102513119
9-[4-(aminocarbamothioylamino)-2-carboxyphenyl]-6-oxoxanthen-3-olate
CID 71774705
9-[2-carboxy-4-(2-sulfanylethylcarbamothioylamino)phenyl]-6-oxoxanthen-3-olate
CID 101432956
(6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-[(4-phenylphenyl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 10601957
(6R)-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-3-(1,2,5-thiadiazol-3-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70548747
7-acetamido-3-[[1-(methylamino)pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 69010448
(7R)-8-oxo-3-(phenylsulfanylmethyl)-7-[(2-pyridin-3-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 169116427
(6R)-8-oxo-3-(pyrimidin-2-ylsulfanylmethyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70603291
(6R,7R)-3-[(1,2-dimethyl-6-oxo-4-pyridinyl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70549794
(6R,7S)-3-[[1-[(5S)-5-amino-5-carboxypentyl]-2,6-dimethylpyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22871920
(6R,7S)-3-[[1-[2-[(3-amino-2-hydroxypropyl)amino]-2-oxoethyl]pyridin-1-ium-4-yl]sulfanylmethyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22884002
(6S)-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22803703

Frequently Asked Questions

What is the IUPAC name of 9-[2-carboxy-4-[[(6R)-2-carboxy-7-[[2-[(6-chloro-7-oxido-2-oxochromene-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]phenyl]-6-oxoxanthen-3-olate?
The IUPAC name of 9-[2-carboxy-4-[[(6R)-2-carboxy-7-[[2-[(6-chloro-7-oxido-2-oxochromene-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]phenyl]-6-oxoxanthen-3-olate (CID 102513118) is 9-[2-carboxy-4-[[(6R)-2-carboxy-7-[[2-[(6-chloro-7-oxido-2-oxochromene-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]phenyl]-6-oxoxanthen-3-olate.
What is the SMILES notation for 9-[2-carboxy-4-[[(6R)-2-carboxy-7-[[2-[(6-chloro-7-oxido-2-oxochromene-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]phenyl]-6-oxoxanthen-3-olate?
The canonical SMILES for 9-[2-carboxy-4-[[(6R)-2-carboxy-7-[[2-[(6-chloro-7-oxido-2-oxochromene-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]phenyl]-6-oxoxanthen-3-olate is O=C(CNC(=O)c1cc2cc(Cl)c([O-])cc2oc1=O)NC1C(=O)N2C(C(=O)O)=C(CSc3ccc(-c4c5ccc(=O)cc-5oc5cc([O-])ccc45)c(C(=O)O)c3)CS[C@H]12.
What is the InChIKey of 9-[2-carboxy-4-[[(6R)-2-carboxy-7-[[2-[(6-chloro-7-oxido-2-oxochromene-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]phenyl]-6-oxoxanthen-3-olate?
The InChIKey is PPKNYFHOGOVCAM-QLHACJPQSA-L. The full InChI is InChI=1S/C40H26ClN3O13S2/c41-26-8-16-7-25(40(55)57-28(16)12-27(26)47)35(49)42-13-31(48)43-33-36(50)44-34(39(53)54)17(15-59-37(33)44)14-58-20-3-6-21(24(11-20)38(51)52)32-22-4-1-18(45)9-29(22)56-30-10-19(46)2-5-23(30)32/h1-12,33,37,45,47H,13-15H2,(H,42,49)(H,43,48)(H,51,52)(H,53,54)/p-2/t33?,37-/m1/s1.
What are the key properties of 9-[2-carboxy-4-[[(6R)-2-carboxy-7-[[2-[(6-chloro-7-oxido-2-oxochromene-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]phenyl]-6-oxoxanthen-3-olate?
9-[2-carboxy-4-[[(6R)-2-carboxy-7-[[2-[(6-chloro-7-oxido-2-oxochromene-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]phenyl]-6-oxoxanthen-3-olate has a molecular weight of 854.23 g/mol, XLogP of 3.43, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-carboxy-4-[[(6R)-2-carboxy-7-[[2-[(6-chloro-7-oxido-2-oxochromene-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]phenyl]-6-oxoxanthen-3-olate is sourced from PubChem (CID 102513118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).