(1R,4R,5R,8R)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-(methoxyamino)-2-oxoethoxy]iminoacetyl]amino]-6-hydroxy-3,10-dioxo-11-oxa-6-thionia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid

C17H19N6O10S2+ — CID 140883365

IUPAC(1R,4R,5R,8R)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-(methoxyamino)-2-oxoethoxy]iminoacetyl]amino]-6-hydroxy-3,10-dioxo-11-oxa-6-thionia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid
SMILESCONC(=O)CO/N=C(\C(=O)N[C@@H]1C(=O)N2[C@@H]1[S+](O)C[C@@H]1CC(=O)O[C@@]12C(=O)O)c1csc(N)n1
InChIInChI=1S/C17H18N6O10S2/c1-31-21-8(24)3-32-22-10(7-4-34-16(18)19-7)12(26)20-11-13(27)23-14(11)35(30)5-6-2-9(25)33-17(6,23)15(28)29/h4,6,11,14,30H,2-3,5H2,1H3,(H4-,18,19,20,21,24,26,28,29)/p+1/b22-10-/t6-,11+,14+,17+,35?/m0/s1
InChIKeyYKYCAVKKAUIPHO-PLVQPVCSSA-O
MW531.51 g/mol
LogP-2.77
Rot. Bonds8

About (1R,4R,5R,8R)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-(methoxyamino)-2-oxoethoxy]iminoacetyl]amino]-6-hydroxy-3,10-dioxo-11-oxa-6-thionia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid

(1R,4R,5R,8R)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-(methoxyamino)-2-oxoethoxy]iminoacetyl]amino]-6-hydroxy-3,10-dioxo-11-oxa-6-thionia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid (PubChem CID 140883365) has the molecular formula C17H19N6O10S2+ and a molecular weight of 531.51 g/mol. Its IUPAC name is (1R,4R,5R,8R)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-(methoxyamino)-2-oxoethoxy]iminoacetyl]amino]-6-hydroxy-3,10-dioxo-11-oxa-6-thionia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,4R,5R,8R)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-(methoxyamino)-2-oxoethoxy]iminoacetyl]amino]-6-hydroxy-3,10-dioxo-11-oxa-6-thionia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid
PubChem CID140883365
Molecular FormulaC17H19N6O10S2+
Molecular Weight531.51 g/mol
Exact Mass531.06
IUPAC Name(1R,4R,5R,8R)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-(methoxyamino)-2-oxoethoxy]iminoacetyl]amino]-6-hydroxy-3,10-dioxo-11-oxa-6-thionia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid
SMILESCONC(=O)CO/N=C(\C(=O)N[C@@H]1C(=O)N2[C@@H]1[S+](O)C[C@@H]1CC(=O)O[C@@]12C(=O)O)c1csc(N)n1
InChIInChI=1S/C17H18N6O10S2/c1-31-21-8(24)3-32-22-10(7-4-34-16(18)19-7)12(26)20-11-13(27)23-14(11)35(30)5-6-2-9(25)33-17(6,23)15(28)29/h4,6,11,14,30H,2-3,5H2,1H3,(H4-,18,19,20,21,24,26,28,29)/p+1/b22-10-/t6-,11+,14+,17+,35?/m0/s1
InChIKeyYKYCAVKKAUIPHO-PLVQPVCSSA-O
XLogP-2.77
TPSA232.07 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.51
LogP ≤ 5-2.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (1R,4R,5R,8R)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-(methoxyamino)-2-oxoethoxy]iminoacetyl]amino]-6-hydroxy-3,10-dioxo-11-oxa-6-thionia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid with MolForge

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Related Compounds

(1R,4R,5R,8S)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3,10-dioxo-11-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid
CID 15117598
(1R,4R,5R,8R)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2S)-2,3-dihydroxypropoxy]iminoacetyl]amino]-6-methyl-3,10-dioxo-11-oxa-6-thionia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate
CID 172981228
4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxyethenoxyimino)acetyl]amino]-3,6,10-trioxo-11-oxa-6λ4-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid
CID 142395154
(1R,4R,5R,8R)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1S)-1-carboxy-2-methylpropoxy]iminoacetyl]amino]-3,6,10-trioxo-11-oxa-6λ4-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid
CID 134485593
(1R,4R,5R,8R)-4-[[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-(hydroxyamino)-2-oxoethoxy]iminoacetyl]amino]methyl]-3,6,10-trioxo-11-oxa-6λ4-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid
CID 135196857
(1R,4R,5R,6S,8R)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(pyridin-3-ylmethoxyimino)acetyl]amino]-3,6,10-trioxo-11-oxa-6λ4-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid
CID 135196912
(1R,4R,5R,8R)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3,6,6,10-tetraoxo-11-oxa-6λ6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate
CID 140883364
sodium (1R,4R,5R,8S)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3,10-dioxo-11-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate
CID 23700647
(1R,4R,5R,8R)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3,6,6,10-tetraoxo-11-oxa-6λ6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate
CID 140883357
4-[[(2Z)-2-(2-amino-2-oxoethoxy)imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-9-methyl-3,6,10-trioxo-11-oxa-6λ4-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid
CID 142395145
(1R,4R,5R,6R,8R)-4-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(carboxymethoxyimino)-2-oxopropyl]-3,6,10-trioxo-11-oxa-6λ4-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid
CID 172942094
sodium (1R,4S,5S,8R)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3,10-dioxo-11-oxa-7-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate
CID 23700634

Frequently Asked Questions

What is the IUPAC name of (1R,4R,5R,8R)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-(methoxyamino)-2-oxoethoxy]iminoacetyl]amino]-6-hydroxy-3,10-dioxo-11-oxa-6-thionia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid?
The IUPAC name of (1R,4R,5R,8R)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-(methoxyamino)-2-oxoethoxy]iminoacetyl]amino]-6-hydroxy-3,10-dioxo-11-oxa-6-thionia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid (CID 140883365) is (1R,4R,5R,8R)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-(methoxyamino)-2-oxoethoxy]iminoacetyl]amino]-6-hydroxy-3,10-dioxo-11-oxa-6-thionia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid.
What is the SMILES notation for (1R,4R,5R,8R)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-(methoxyamino)-2-oxoethoxy]iminoacetyl]amino]-6-hydroxy-3,10-dioxo-11-oxa-6-thionia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid?
The canonical SMILES for (1R,4R,5R,8R)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-(methoxyamino)-2-oxoethoxy]iminoacetyl]amino]-6-hydroxy-3,10-dioxo-11-oxa-6-thionia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid is CONC(=O)CO/N=C(\C(=O)N[C@@H]1C(=O)N2[C@@H]1[S+](O)C[C@@H]1CC(=O)O[C@@]12C(=O)O)c1csc(N)n1.
What is the InChIKey of (1R,4R,5R,8R)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-(methoxyamino)-2-oxoethoxy]iminoacetyl]amino]-6-hydroxy-3,10-dioxo-11-oxa-6-thionia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid?
The InChIKey is YKYCAVKKAUIPHO-PLVQPVCSSA-O. The full InChI is InChI=1S/C17H18N6O10S2/c1-31-21-8(24)3-32-22-10(7-4-34-16(18)19-7)12(26)20-11-13(27)23-14(11)35(30)5-6-2-9(25)33-17(6,23)15(28)29/h4,6,11,14,30H,2-3,5H2,1H3,(H4-,18,19,20,21,24,26,28,29)/p+1/b22-10-/t6-,11+,14+,17+,35?/m0/s1.
What are the key properties of (1R,4R,5R,8R)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-(methoxyamino)-2-oxoethoxy]iminoacetyl]amino]-6-hydroxy-3,10-dioxo-11-oxa-6-thionia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid?
(1R,4R,5R,8R)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-(methoxyamino)-2-oxoethoxy]iminoacetyl]amino]-6-hydroxy-3,10-dioxo-11-oxa-6-thionia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid has a molecular weight of 531.51 g/mol, XLogP of -2.77, 8 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5R,8R)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-(methoxyamino)-2-oxoethoxy]iminoacetyl]amino]-6-hydroxy-3,10-dioxo-11-oxa-6-thionia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid is sourced from PubChem (CID 140883365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).