(6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[(1S,5R)-3-[(6,7-dihydroxy-1,4-dioxo-3H-isoquinolin-2-yl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C36H41N6O11S2+ — CID 172950895

IUPAC(6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[(1S,5R)-3-[(6,7-dihydroxy-1,4-dioxo-3H-isoquinolin-2-yl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(C)(O/N=C(\C(=O)C[C@@H]1C(=O)N2C(C(=O)O)=C(C[N+]3(C)[C@@H]4CC[C@H]3CC(CN3CC(=O)c5cc(O)c(O)cc5C3=O)C4)CS[C@H]12)c1csc(N)n1)C(=O)O
InChIInChI=1S/C36H40N6O11S2/c1-36(2,34(51)52)53-39-28(23-15-55-35(37)38-23)26(45)10-22-31(48)41-29(33(49)50)17(14-54-32(22)41)13-42(3)18-4-5-19(42)7-16(6-18)11-40-12-27(46)20-8-24(43)25(44)9-21(20)30(40)47/h8-9,15-16,18-19,22,32H,4-7,10-14H2,1-3H3,(H5-,37,38,39,43,44,45,46,47,49,50,51,52)/p+1/t16?,18-,19+,22-,32-,42?/m1/s1
InChIKeyAYHLXSGFWCNJLD-KFZZNTFGSA-O
MW797.89 g/mol
LogP2.28
Rot. Bonds12

About (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[(1S,5R)-3-[(6,7-dihydroxy-1,4-dioxo-3H-isoquinolin-2-yl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[(1S,5R)-3-[(6,7-dihydroxy-1,4-dioxo-3H-isoquinolin-2-yl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 172950895) has the molecular formula C36H41N6O11S2+ and a molecular weight of 797.89 g/mol. Its IUPAC name is (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[(1S,5R)-3-[(6,7-dihydroxy-1,4-dioxo-3H-isoquinolin-2-yl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[(1S,5R)-3-[(6,7-dihydroxy-1,4-dioxo-3H-isoquinolin-2-yl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID172950895
Molecular FormulaC36H41N6O11S2+
Molecular Weight797.89 g/mol
Exact Mass797.23
IUPAC Name(6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[(1S,5R)-3-[(6,7-dihydroxy-1,4-dioxo-3H-isoquinolin-2-yl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(C)(O/N=C(\C(=O)C[C@@H]1C(=O)N2C(C(=O)O)=C(C[N+]3(C)[C@@H]4CC[C@H]3CC(CN3CC(=O)c5cc(O)c(O)cc5C3=O)C4)CS[C@H]12)c1csc(N)n1)C(=O)O
InChIInChI=1S/C36H40N6O11S2/c1-36(2,34(51)52)53-39-28(23-15-55-35(37)38-23)26(45)10-22-31(48)41-29(33(49)50)17(14-54-32(22)41)13-42(3)18-4-5-19(42)7-16(6-18)11-40-12-27(46)20-8-24(43)25(44)9-21(20)30(40)47/h8-9,15-16,18-19,22,32H,4-7,10-14H2,1-3H3,(H5-,37,38,39,43,44,45,46,47,49,50,51,52)/p+1/t16?,18-,19+,22-,32-,42?/m1/s1
InChIKeyAYHLXSGFWCNJLD-KFZZNTFGSA-O
XLogP2.28
TPSA250.32 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.89
LogP ≤ 52.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'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'}

Analyze (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[(1S,5R)-3-[(6,7-dihydroxy-1,4-dioxo-3H-isoquinolin-2-yl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Related Compounds

(6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[2-[(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 172949559
7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-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 172951985
(6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[2-[(3,4-dihydroxybenzoyl)-methylamino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 58373936
(6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 58373757
(4S,6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[2-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)ethyl]pyrrolidin-1-ium-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 172941177
(6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]-2,5-dihydropyrrol-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 58374008
(6R,7R)-7-[(3E)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[[(2S)-1-(2-chloro-3,4-dihydroxybenzoyl)pyrrolidin-2-yl]methyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 123139020
(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[(1R,5S)-3-[[[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoacetyl]amino]methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 172949324
7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 172936850
(6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[2-[(2-chloro-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 172924244
(6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[4-[[[2-(3-chloro-4,5-dihydroxyphenyl)-2-oxoacetyl]amino]methyl]-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 172981934
(7R)-3-[(5-acetamido-4,6-diaminopyrimidin-1-ium-1-yl)methyl]-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 172936714

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[(1S,5R)-3-[(6,7-dihydroxy-1,4-dioxo-3H-isoquinolin-2-yl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[(1S,5R)-3-[(6,7-dihydroxy-1,4-dioxo-3H-isoquinolin-2-yl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 172950895) is (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[(1S,5R)-3-[(6,7-dihydroxy-1,4-dioxo-3H-isoquinolin-2-yl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[(1S,5R)-3-[(6,7-dihydroxy-1,4-dioxo-3H-isoquinolin-2-yl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[(1S,5R)-3-[(6,7-dihydroxy-1,4-dioxo-3H-isoquinolin-2-yl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(C)(O/N=C(\C(=O)C[C@@H]1C(=O)N2C(C(=O)O)=C(C[N+]3(C)[C@@H]4CC[C@H]3CC(CN3CC(=O)c5cc(O)c(O)cc5C3=O)C4)CS[C@H]12)c1csc(N)n1)C(=O)O.
What is the InChIKey of (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[(1S,5R)-3-[(6,7-dihydroxy-1,4-dioxo-3H-isoquinolin-2-yl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is AYHLXSGFWCNJLD-KFZZNTFGSA-O. The full InChI is InChI=1S/C36H40N6O11S2/c1-36(2,34(51)52)53-39-28(23-15-55-35(37)38-23)26(45)10-22-31(48)41-29(33(49)50)17(14-54-32(22)41)13-42(3)18-4-5-19(42)7-16(6-18)11-40-12-27(46)20-8-24(43)25(44)9-21(20)30(40)47/h8-9,15-16,18-19,22,32H,4-7,10-14H2,1-3H3,(H5-,37,38,39,43,44,45,46,47,49,50,51,52)/p+1/t16?,18-,19+,22-,32-,42?/m1/s1.
What are the key properties of (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[(1S,5R)-3-[(6,7-dihydroxy-1,4-dioxo-3H-isoquinolin-2-yl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[(1S,5R)-3-[(6,7-dihydroxy-1,4-dioxo-3H-isoquinolin-2-yl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 797.89 g/mol, XLogP of 2.28, 12 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[(1S,5R)-3-[(6,7-dihydroxy-1,4-dioxo-3H-isoquinolin-2-yl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 172950895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).