(1R,4R,5R,8R)-4-[[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1R)-1-carboxyethoxy]iminoacetyl]amino]methyl]-3,6,6,10-tetraoxo-11-oxa-6λ6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid

C18H19N5O11S2 — CID 134485690

IUPAC(1R,4R,5R,8R)-4-[[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1R)-1-carboxyethoxy]iminoacetyl]amino]methyl]-3,6,6,10-tetraoxo-11-oxa-6λ6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid
SMILESC[C@@H](O/N=C(\C(=O)NC[C@@H]1C(=O)N2[C@@H]1S(=O)(=O)C[C@@H]1CC(=O)O[C@@]12C(=O)O)c1csc(N)n1)C(=O)O
InChIInChI=1S/C18H19N5O11S2/c1-6(15(27)28)34-22-11(9-4-35-17(19)21-9)12(25)20-3-8-13(26)23-14(8)36(31,32)5-7-2-10(24)33-18(7,23)16(29)30/h4,6-8,14H,2-3,5H2,1H3,(H2,19,21)(H,20,25)(H,27,28)(H,29,30)/b22-11-/t6-,7+,8-,14-,18-/m1/s1
InChIKeyZIEFFNMHJNCMKX-GZVDADRKSA-N
MW545.51 g/mol
LogP-2.41
Rot. Bonds8

About (1R,4R,5R,8R)-4-[[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1R)-1-carboxyethoxy]iminoacetyl]amino]methyl]-3,6,6,10-tetraoxo-11-oxa-6λ6-thia-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-[(1R)-1-carboxyethoxy]iminoacetyl]amino]methyl]-3,6,6,10-tetraoxo-11-oxa-6λ6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid (PubChem CID 134485690) has the molecular formula C18H19N5O11S2 and a molecular weight of 545.51 g/mol. Its IUPAC name is (1R,4R,5R,8R)-4-[[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1R)-1-carboxyethoxy]iminoacetyl]amino]methyl]-3,6,6,10-tetraoxo-11-oxa-6λ6-thia-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-[(1R)-1-carboxyethoxy]iminoacetyl]amino]methyl]-3,6,6,10-tetraoxo-11-oxa-6λ6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid
PubChem CID134485690
Molecular FormulaC18H19N5O11S2
Molecular Weight545.51 g/mol
Exact Mass545.05
IUPAC Name(1R,4R,5R,8R)-4-[[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1R)-1-carboxyethoxy]iminoacetyl]amino]methyl]-3,6,6,10-tetraoxo-11-oxa-6λ6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid
SMILESC[C@@H](O/N=C(\C(=O)NC[C@@H]1C(=O)N2[C@@H]1S(=O)(=O)C[C@@H]1CC(=O)O[C@@]12C(=O)O)c1csc(N)n1)C(=O)O
InChIInChI=1S/C18H19N5O11S2/c1-6(15(27)28)34-22-11(9-4-35-17(19)21-9)12(25)20-3-8-13(26)23-14(8)36(31,32)5-7-2-10(24)33-18(7,23)16(29)30/h4,6-8,14H,2-3,5H2,1H3,(H2,19,21)(H,20,25)(H,27,28)(H,29,30)/b22-11-/t6-,7+,8-,14-,18-/m1/s1
InChIKeyZIEFFNMHJNCMKX-GZVDADRKSA-N
XLogP-2.41
TPSA244.95 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.51
LogP ≤ 5-2.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'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-[(1R)-1-carboxyethoxy]iminoacetyl]amino]methyl]-3,6,6,10-tetraoxo-11-oxa-6λ6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid with MolForge

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Related Compounds

(1R,4R,5R,8R)-4-[[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]methyl]-3,6,6,10-tetraoxo-11-oxa-6λ6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid
CID 135196898
(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,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
(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
(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,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-[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
(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
2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-1-(1-hydroxy-3-oxobutan-2-yl)oxy-2,2-dimethyl-4-oxoazetidin-3-yl]-2-oxopropylidene]amino]oxypropanoic acid
CID 172962083
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-[(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
(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

Frequently Asked Questions

What is the IUPAC name of (1R,4R,5R,8R)-4-[[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1R)-1-carboxyethoxy]iminoacetyl]amino]methyl]-3,6,6,10-tetraoxo-11-oxa-6λ6-thia-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-[(1R)-1-carboxyethoxy]iminoacetyl]amino]methyl]-3,6,6,10-tetraoxo-11-oxa-6λ6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid (CID 134485690) is (1R,4R,5R,8R)-4-[[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1R)-1-carboxyethoxy]iminoacetyl]amino]methyl]-3,6,6,10-tetraoxo-11-oxa-6λ6-thia-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-[(1R)-1-carboxyethoxy]iminoacetyl]amino]methyl]-3,6,6,10-tetraoxo-11-oxa-6λ6-thia-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-[(1R)-1-carboxyethoxy]iminoacetyl]amino]methyl]-3,6,6,10-tetraoxo-11-oxa-6λ6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid is C[C@@H](O/N=C(\C(=O)NC[C@@H]1C(=O)N2[C@@H]1S(=O)(=O)C[C@@H]1CC(=O)O[C@@]12C(=O)O)c1csc(N)n1)C(=O)O.
What is the InChIKey of (1R,4R,5R,8R)-4-[[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1R)-1-carboxyethoxy]iminoacetyl]amino]methyl]-3,6,6,10-tetraoxo-11-oxa-6λ6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid?
The InChIKey is ZIEFFNMHJNCMKX-GZVDADRKSA-N. The full InChI is InChI=1S/C18H19N5O11S2/c1-6(15(27)28)34-22-11(9-4-35-17(19)21-9)12(25)20-3-8-13(26)23-14(8)36(31,32)5-7-2-10(24)33-18(7,23)16(29)30/h4,6-8,14H,2-3,5H2,1H3,(H2,19,21)(H,20,25)(H,27,28)(H,29,30)/b22-11-/t6-,7+,8-,14-,18-/m1/s1.
What are the key properties of (1R,4R,5R,8R)-4-[[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1R)-1-carboxyethoxy]iminoacetyl]amino]methyl]-3,6,6,10-tetraoxo-11-oxa-6λ6-thia-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-[(1R)-1-carboxyethoxy]iminoacetyl]amino]methyl]-3,6,6,10-tetraoxo-11-oxa-6λ6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid has a molecular weight of 545.51 g/mol, XLogP of -2.41, 8 rotatable bonds, 4 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-[(1R)-1-carboxyethoxy]iminoacetyl]amino]methyl]-3,6,6,10-tetraoxo-11-oxa-6λ6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid is sourced from PubChem (CID 134485690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).