(2S)-2-[(Z)-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[[(6R,7R)-2-carboxy-3-[[1-[2-[(5-chloro-1-ethyl-6,7-dihydroxy-4-oxocinnoline-3-carbonyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxybutanedioic acid

C34H36Cl2N9O13S2+ — CID 136645290

IUPAC(2S)-2-[(Z)-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[[(6R,7R)-2-carboxy-3-[[1-[2-[(5-chloro-1-ethyl-6,7-dihydroxy-4-oxocinnoline-3-carbonyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxybutanedioic acid
SMILESCCn1nc(C(=O)NCC[N+]2(CC3=C(C(=O)O)N4C(=O)[C@@H](NC(=O)/C(=N\O[C@@H](CC(=O)O)C(=O)O)c5nc(N)sc5Cl)[C@H]4SC3)CCCC2)c(=O)c2c(Cl)c(O)c(O)cc21
InChIInChI=1S/C34H35Cl2N9O13S2/c1-2-43-14-9-15(46)25(49)19(35)18(14)26(50)22(41-43)28(51)38-5-8-45(6-3-4-7-45)11-13-12-59-31-23(30(53)44(31)24(13)33(56)57)39-29(52)21(20-27(36)60-34(37)40-20)42-58-16(32(54)55)10-17(47)48/h9,16,23,31H,2-8,10-12H2,1H3,(H8-,37,38,39,40,41,42,46,47,48,49,50,51,52,54,55,56,57)/p+1/t16-,23+,31+/m0/s1
InChIKeyLJXJHHHSOCLTKA-OJOCBPOCSA-O
MW913.75 g/mol
LogP0.60
Rot. Bonds16

About (2S)-2-[(Z)-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[[(6R,7R)-2-carboxy-3-[[1-[2-[(5-chloro-1-ethyl-6,7-dihydroxy-4-oxocinnoline-3-carbonyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxybutanedioic acid

(2S)-2-[(Z)-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[[(6R,7R)-2-carboxy-3-[[1-[2-[(5-chloro-1-ethyl-6,7-dihydroxy-4-oxocinnoline-3-carbonyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxybutanedioic acid (PubChem CID 136645290) has the molecular formula C34H36Cl2N9O13S2+ and a molecular weight of 913.75 g/mol. Its IUPAC name is (2S)-2-[(Z)-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[[(6R,7R)-2-carboxy-3-[[1-[2-[(5-chloro-1-ethyl-6,7-dihydroxy-4-oxocinnoline-3-carbonyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxybutanedioic acid.

Molecular Properties

Compound Name(2S)-2-[(Z)-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[[(6R,7R)-2-carboxy-3-[[1-[2-[(5-chloro-1-ethyl-6,7-dihydroxy-4-oxocinnoline-3-carbonyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxybutanedioic acid
PubChem CID136645290
Molecular FormulaC34H36Cl2N9O13S2+
Molecular Weight913.75 g/mol
Exact Mass912.12
IUPAC Name(2S)-2-[(Z)-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[[(6R,7R)-2-carboxy-3-[[1-[2-[(5-chloro-1-ethyl-6,7-dihydroxy-4-oxocinnoline-3-carbonyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxybutanedioic acid
SMILESCCn1nc(C(=O)NCC[N+]2(CC3=C(C(=O)O)N4C(=O)[C@@H](NC(=O)/C(=N\O[C@@H](CC(=O)O)C(=O)O)c5nc(N)sc5Cl)[C@H]4SC3)CCCC2)c(=O)c2c(Cl)c(O)c(O)cc21
InChIInChI=1S/C34H35Cl2N9O13S2/c1-2-43-14-9-15(46)25(49)19(35)18(14)26(50)22(41-43)28(51)38-5-8-45(6-3-4-7-45)11-13-12-59-31-23(30(53)44(31)24(13)33(56)57)39-29(52)21(20-27(36)60-34(37)40-20)42-58-16(32(54)55)10-17(47)48/h9,16,23,31H,2-8,10-12H2,1H3,(H8-,37,38,39,40,41,42,46,47,48,49,50,51,52,54,55,56,57)/p+1/t16-,23+,31+/m0/s1
InChIKeyLJXJHHHSOCLTKA-OJOCBPOCSA-O
XLogP0.60
TPSA326.26 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500913.75
LogP ≤ 50.60
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (2S)-2-[(Z)-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[[(6R,7R)-2-carboxy-3-[[1-[2-[(5-chloro-1-ethyl-6,7-dihydroxy-4-oxocinnoline-3-carbonyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxybutanedioic acid with MolForge

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Related Compounds

(6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1,2-dicarboxyethoxy]iminoacetyl]amino]-3-[[1-[(5-chloro-1-ethyl-6,7-dihydroxy-4-oxoquinolin-3-yl)methyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 89488642
(6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[(1-cyclopropyl-6,7-dihydroxy-4-oxoquinolin-3-yl)methyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 89488651
(2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-2-carboxy-3-[[1-[(1-ethyl-7-hydroxy-6-methyl-4-oxoquinolin-3-yl)methyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxybutanedioic acid
CID 90379671
(6R,7R)-7-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(1S)-1-carboxyethoxy]imino-2-oxopropyl]-3-[[1-[2-[(2,5-dichloro-3-hydroxy-4-methylbenzoyl)amino]ethyl]piperidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 172919195
(6R,7R)-7-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(1S)-1-carboxyethoxy]imino-2-oxopropyl]-3-[[1-[2-[(3,4-dihydroxybenzoyl)amino]ethyl]piperidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 58373685
(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[2-[(5-chloro-1-cyclopropyl-6,7-dihydroxy-4-oxoquinoline-3-carbonyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 90373253
(6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxy-2-methylpropoxy]iminoacetyl]amino]-3-ethyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 118402869
(2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-3-[[1-[(1-tert-butyl-6,7-dihydroxy-4-oxoquinolin-3-yl)methyl]pyrrolidin-1-ium-1-yl]methyl]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxybutanedioic acid
CID 71548941
(2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-2-carboxy-3-[[1-[(3-hydroxy-1-methyl-4-oxoquinolin-7-yl)methyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxybutanedioic acid
CID 71549079
(6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-8-oxo-3-(piperidin-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 118650477
(6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[(5-amino-3-methyl-1,2-thiazol-2-ium-2-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 59731777
7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[(4-carbamoyl-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 90722781

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(Z)-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[[(6R,7R)-2-carboxy-3-[[1-[2-[(5-chloro-1-ethyl-6,7-dihydroxy-4-oxocinnoline-3-carbonyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxybutanedioic acid?
The IUPAC name of (2S)-2-[(Z)-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[[(6R,7R)-2-carboxy-3-[[1-[2-[(5-chloro-1-ethyl-6,7-dihydroxy-4-oxocinnoline-3-carbonyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxybutanedioic acid (CID 136645290) is (2S)-2-[(Z)-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[[(6R,7R)-2-carboxy-3-[[1-[2-[(5-chloro-1-ethyl-6,7-dihydroxy-4-oxocinnoline-3-carbonyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxybutanedioic acid.
What is the SMILES notation for (2S)-2-[(Z)-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[[(6R,7R)-2-carboxy-3-[[1-[2-[(5-chloro-1-ethyl-6,7-dihydroxy-4-oxocinnoline-3-carbonyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxybutanedioic acid?
The canonical SMILES for (2S)-2-[(Z)-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[[(6R,7R)-2-carboxy-3-[[1-[2-[(5-chloro-1-ethyl-6,7-dihydroxy-4-oxocinnoline-3-carbonyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxybutanedioic acid is CCn1nc(C(=O)NCC[N+]2(CC3=C(C(=O)O)N4C(=O)[C@@H](NC(=O)/C(=N\O[C@@H](CC(=O)O)C(=O)O)c5nc(N)sc5Cl)[C@H]4SC3)CCCC2)c(=O)c2c(Cl)c(O)c(O)cc21.
What is the InChIKey of (2S)-2-[(Z)-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[[(6R,7R)-2-carboxy-3-[[1-[2-[(5-chloro-1-ethyl-6,7-dihydroxy-4-oxocinnoline-3-carbonyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxybutanedioic acid?
The InChIKey is LJXJHHHSOCLTKA-OJOCBPOCSA-O. The full InChI is InChI=1S/C34H35Cl2N9O13S2/c1-2-43-14-9-15(46)25(49)19(35)18(14)26(50)22(41-43)28(51)38-5-8-45(6-3-4-7-45)11-13-12-59-31-23(30(53)44(31)24(13)33(56)57)39-29(52)21(20-27(36)60-34(37)40-20)42-58-16(32(54)55)10-17(47)48/h9,16,23,31H,2-8,10-12H2,1H3,(H8-,37,38,39,40,41,42,46,47,48,49,50,51,52,54,55,56,57)/p+1/t16-,23+,31+/m0/s1.
What are the key properties of (2S)-2-[(Z)-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[[(6R,7R)-2-carboxy-3-[[1-[2-[(5-chloro-1-ethyl-6,7-dihydroxy-4-oxocinnoline-3-carbonyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxybutanedioic acid?
(2S)-2-[(Z)-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[[(6R,7R)-2-carboxy-3-[[1-[2-[(5-chloro-1-ethyl-6,7-dihydroxy-4-oxocinnoline-3-carbonyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxybutanedioic acid has a molecular weight of 913.75 g/mol, XLogP of 0.60, 16 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(Z)-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[[(6R,7R)-2-carboxy-3-[[1-[2-[(5-chloro-1-ethyl-6,7-dihydroxy-4-oxocinnoline-3-carbonyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxybutanedioic acid is sourced from PubChem (CID 136645290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).