[9-[2-[[(7R)-2-carboxy-7-[[(2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-methylsulfamoyl]phenyl]-6-(2-chloro-N-methylanilino)xanthen-3-ylidene]-(2-chlorophenyl)-methylazanium

C50H43Cl2N6O10S2+ — CID 175773238

IUPAC[9-[2-[[(7R)-2-carboxy-7-[[(2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-methylsulfamoyl]phenyl]-6-(2-chloro-N-methylanilino)xanthen-3-ylidene]-(2-chlorophenyl)-methylazanium
SMILESCN(c1ccc2c(-c3ccccc3S(=O)(=O)N(C)CC3=C(C(=O)O)N4C(=O)[C@@H](NC(=O)[C@H]5/C(=C/CO)O[C@@H]6CC(=O)N65)C4SC3)c3cc/c(=[N+](/C)c4ccccc4Cl)cc-3oc2c1)c1ccccc1Cl
InChIInChI=1S/C50H42Cl2N6O10S2/c1-54(25-27-26-69-49-44(48(62)58(49)45(27)50(63)64)53-47(61)46-37(20-21-59)68-42-24-41(60)57(42)46)70(65,66)40-15-9-4-10-32(40)43-30-18-16-28(55(2)35-13-7-5-11-33(35)51)22-38(30)67-39-23-29(17-19-31(39)43)56(3)36-14-8-6-12-34(36)52/h4-20,22-23,42,44,46,49,59H,21,24-26H2,1-3H3,(H-,53,61,63,64)/p+1/b37-20-/t42-,44-,46-,49?/m1/s1
InChIKeyWWRBZQLNRDFJNB-QMKYHJQESA-O
MW1022.97 g/mol
LogP6.21
Rot. Bonds12

About [9-[2-[[(7R)-2-carboxy-7-[[(2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-methylsulfamoyl]phenyl]-6-(2-chloro-N-methylanilino)xanthen-3-ylidene]-(2-chlorophenyl)-methylazanium

[9-[2-[[(7R)-2-carboxy-7-[[(2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-methylsulfamoyl]phenyl]-6-(2-chloro-N-methylanilino)xanthen-3-ylidene]-(2-chlorophenyl)-methylazanium (PubChem CID 175773238) has the molecular formula C50H43Cl2N6O10S2+ and a molecular weight of 1022.97 g/mol. Its IUPAC name is [9-[2-[[(7R)-2-carboxy-7-[[(2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-methylsulfamoyl]phenyl]-6-(2-chloro-N-methylanilino)xanthen-3-ylidene]-(2-chlorophenyl)-methylazanium.

Molecular Properties

Compound Name[9-[2-[[(7R)-2-carboxy-7-[[(2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-methylsulfamoyl]phenyl]-6-(2-chloro-N-methylanilino)xanthen-3-ylidene]-(2-chlorophenyl)-methylazanium
PubChem CID175773238
Molecular FormulaC50H43Cl2N6O10S2+
Molecular Weight1022.97 g/mol
Exact Mass1021.19
IUPAC Name[9-[2-[[(7R)-2-carboxy-7-[[(2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-methylsulfamoyl]phenyl]-6-(2-chloro-N-methylanilino)xanthen-3-ylidene]-(2-chlorophenyl)-methylazanium
SMILESCN(c1ccc2c(-c3ccccc3S(=O)(=O)N(C)CC3=C(C(=O)O)N4C(=O)[C@@H](NC(=O)[C@H]5/C(=C/CO)O[C@@H]6CC(=O)N65)C4SC3)c3cc/c(=[N+](/C)c4ccccc4Cl)cc-3oc2c1)c1ccccc1Cl
InChIInChI=1S/C50H42Cl2N6O10S2/c1-54(25-27-26-69-49-44(48(62)58(49)45(27)50(63)64)53-47(61)46-37(20-21-59)68-42-24-41(60)57(42)46)70(65,66)40-15-9-4-10-32(40)43-30-18-16-28(55(2)35-13-7-5-11-33(35)51)22-38(30)67-39-23-29(17-19-31(39)43)56(3)36-14-8-6-12-34(36)52/h4-20,22-23,42,44,46,49,59H,21,24-26H2,1-3H3,(H-,53,61,63,64)/p+1/b37-20-/t42-,44-,46-,49?/m1/s1
InChIKeyWWRBZQLNRDFJNB-QMKYHJQESA-O
XLogP6.21
TPSA193.25 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001022.97
LogP ≤ 56.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [9-[2-[[(7R)-2-carboxy-7-[[(2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-methylsulfamoyl]phenyl]-6-(2-chloro-N-methylanilino)xanthen-3-ylidene]-(2-chlorophenyl)-methylazanium?
The IUPAC name of [9-[2-[[(7R)-2-carboxy-7-[[(2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-methylsulfamoyl]phenyl]-6-(2-chloro-N-methylanilino)xanthen-3-ylidene]-(2-chlorophenyl)-methylazanium (CID 175773238) is [9-[2-[[(7R)-2-carboxy-7-[[(2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-methylsulfamoyl]phenyl]-6-(2-chloro-N-methylanilino)xanthen-3-ylidene]-(2-chlorophenyl)-methylazanium.
What is the SMILES notation for [9-[2-[[(7R)-2-carboxy-7-[[(2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-methylsulfamoyl]phenyl]-6-(2-chloro-N-methylanilino)xanthen-3-ylidene]-(2-chlorophenyl)-methylazanium?
The canonical SMILES for [9-[2-[[(7R)-2-carboxy-7-[[(2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-methylsulfamoyl]phenyl]-6-(2-chloro-N-methylanilino)xanthen-3-ylidene]-(2-chlorophenyl)-methylazanium is CN(c1ccc2c(-c3ccccc3S(=O)(=O)N(C)CC3=C(C(=O)O)N4C(=O)[C@@H](NC(=O)[C@H]5/C(=C/CO)O[C@@H]6CC(=O)N65)C4SC3)c3cc/c(=[N+](/C)c4ccccc4Cl)cc-3oc2c1)c1ccccc1Cl.
What is the InChIKey of [9-[2-[[(7R)-2-carboxy-7-[[(2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-methylsulfamoyl]phenyl]-6-(2-chloro-N-methylanilino)xanthen-3-ylidene]-(2-chlorophenyl)-methylazanium?
The InChIKey is WWRBZQLNRDFJNB-QMKYHJQESA-O. The full InChI is InChI=1S/C50H42Cl2N6O10S2/c1-54(25-27-26-69-49-44(48(62)58(49)45(27)50(63)64)53-47(61)46-37(20-21-59)68-42-24-41(60)57(42)46)70(65,66)40-15-9-4-10-32(40)43-30-18-16-28(55(2)35-13-7-5-11-33(35)51)22-38(30)67-39-23-29(17-19-31(39)43)56(3)36-14-8-6-12-34(36)52/h4-20,22-23,42,44,46,49,59H,21,24-26H2,1-3H3,(H-,53,61,63,64)/p+1/b37-20-/t42-,44-,46-,49?/m1/s1.
What are the key properties of [9-[2-[[(7R)-2-carboxy-7-[[(2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-methylsulfamoyl]phenyl]-6-(2-chloro-N-methylanilino)xanthen-3-ylidene]-(2-chlorophenyl)-methylazanium?
[9-[2-[[(7R)-2-carboxy-7-[[(2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-methylsulfamoyl]phenyl]-6-(2-chloro-N-methylanilino)xanthen-3-ylidene]-(2-chlorophenyl)-methylazanium has a molecular weight of 1022.97 g/mol, XLogP of 6.21, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[2-[[(7R)-2-carboxy-7-[[(2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-methylsulfamoyl]phenyl]-6-(2-chloro-N-methylanilino)xanthen-3-ylidene]-(2-chlorophenyl)-methylazanium is sourced from PubChem (CID 175773238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).