(3R,5R,6R)-6-[[2-(4-acetyloxyphenyl)-2-sulfoacetyl]amino]-3-[3-(carbamoylamino)-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid

C20H22N6O11S2 — CID 54339503

IUPAC(3R,5R,6R)-6-[[2-(4-acetyloxyphenyl)-2-sulfoacetyl]amino]-3-[3-(carbamoylamino)-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
SMILESCC(=O)Oc1ccc(C(C(=O)N[C@@H]2C(=O)N3C[C@@](C(=O)O)(N4CCN(NC(N)=O)C4=O)S[C@H]23)S(=O)(=O)O)cc1
InChIInChI=1S/C20H22N6O11S2/c1-9(27)37-11-4-2-10(3-5-11)13(39(34,35)36)14(28)22-12-15(29)24-8-20(17(30)31,38-16(12)24)25-6-7-26(19(25)33)23-18(21)32/h2-5,12-13,16H,6-8H2,1H3,(H,22,28)(H,30,31)(H3,21,23,32)(H,34,35,36)/t12-,13?,16-,20-/m1/s1
InChIKeyTXXWXNDXKYRQJC-RFKJBXLNSA-N
MW586.56 g/mol
LogP-1.96
Rot. Bonds8

About (3R,5R,6R)-6-[[2-(4-acetyloxyphenyl)-2-sulfoacetyl]amino]-3-[3-(carbamoylamino)-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid

(3R,5R,6R)-6-[[2-(4-acetyloxyphenyl)-2-sulfoacetyl]amino]-3-[3-(carbamoylamino)-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid (PubChem CID 54339503) has the molecular formula C20H22N6O11S2 and a molecular weight of 586.56 g/mol. Its IUPAC name is (3R,5R,6R)-6-[[2-(4-acetyloxyphenyl)-2-sulfoacetyl]amino]-3-[3-(carbamoylamino)-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid.

Molecular Properties

Compound Name(3R,5R,6R)-6-[[2-(4-acetyloxyphenyl)-2-sulfoacetyl]amino]-3-[3-(carbamoylamino)-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
PubChem CID54339503
Molecular FormulaC20H22N6O11S2
Molecular Weight586.56 g/mol
Exact Mass586.08
IUPAC Name(3R,5R,6R)-6-[[2-(4-acetyloxyphenyl)-2-sulfoacetyl]amino]-3-[3-(carbamoylamino)-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
SMILESCC(=O)Oc1ccc(C(C(=O)N[C@@H]2C(=O)N3C[C@@](C(=O)O)(N4CCN(NC(N)=O)C4=O)S[C@H]23)S(=O)(=O)O)cc1
InChIInChI=1S/C20H22N6O11S2/c1-9(27)37-11-4-2-10(3-5-11)13(39(34,35)36)14(28)22-12-15(29)24-8-20(17(30)31,38-16(12)24)25-6-7-26(19(25)33)23-18(21)32/h2-5,12-13,16H,6-8H2,1H3,(H,22,28)(H,30,31)(H3,21,23,32)(H,34,35,36)/t12-,13?,16-,20-/m1/s1
InChIKeyTXXWXNDXKYRQJC-RFKJBXLNSA-N
XLogP-1.96
TPSA246.05 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.56
LogP ≤ 5-1.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (3R,5R,6R)-6-[[2-(4-acetyloxyphenyl)-2-sulfoacetyl]amino]-3-[3-(carbamoylamino)-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid with MolForge

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Related Compounds

(3R,5R,6R)-3-[3-(carbamoylamino)-2-oxoimidazolidin-1-yl]-6-[[2-(2-chloro-4,5-dihydroxyphenyl)-2-sulfoacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
CID 57134135
(6R)-3-acetyl-7-[[2-hydroxy-2-(4-methoxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70635526
(6S,7R)-8-oxo-3-(3-oxobutanoyloxymethyl)-7-[(2-phenyl-2-sulfoacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54390941
(3R,5R,6R)-6-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3-[3-[(4-nitrophenyl)methylideneamino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
CID 54319029
benzhydryl (3R,5R,6R)-3-[3-[(E)-[(2E)-2-(carbamoylhydrazinylidene)ethylidene]amino]-2-oxoimidazolidin-1-yl]-6-[(4-methoxyphenyl)methoxycarbonylamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
CID 18649732
(3R,5R,6R)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1S)-1-carboxy-2-hydroxyethoxy]iminoacetyl]amino]-3-[3-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoacetyl]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
CID 153349517
(3R,5R,6R)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[3-[[(2Z)-2-(2-chloro-3,4-dihydroxyphenyl)-2-hydroxyiminoacetyl]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
CID 153349529
disodium bis((2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenyl-2-sulfoacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate)
CID 141231736
(6R)-3-chloro-7-[[2-(3,4-dimethylphenyl)-2-sulfoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88759408
(1R)-2-[[(4R,5R)-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-4-yl]amino]-2-oxo-1-phenylethanesulfonic acid
CID 59317640
(6R)-4-methyl-8-oxo-7-[(2-phenyl-2-sulfoacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
CID 88733862
(3R,5R,6R)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[3-[3-[(2-chloro-3,4-dihydroxybenzoyl)amino]propanoylamino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
CID 153349491

Frequently Asked Questions

What is the IUPAC name of (3R,5R,6R)-6-[[2-(4-acetyloxyphenyl)-2-sulfoacetyl]amino]-3-[3-(carbamoylamino)-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
The IUPAC name of (3R,5R,6R)-6-[[2-(4-acetyloxyphenyl)-2-sulfoacetyl]amino]-3-[3-(carbamoylamino)-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid (CID 54339503) is (3R,5R,6R)-6-[[2-(4-acetyloxyphenyl)-2-sulfoacetyl]amino]-3-[3-(carbamoylamino)-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid.
What is the SMILES notation for (3R,5R,6R)-6-[[2-(4-acetyloxyphenyl)-2-sulfoacetyl]amino]-3-[3-(carbamoylamino)-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
The canonical SMILES for (3R,5R,6R)-6-[[2-(4-acetyloxyphenyl)-2-sulfoacetyl]amino]-3-[3-(carbamoylamino)-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid is CC(=O)Oc1ccc(C(C(=O)N[C@@H]2C(=O)N3C[C@@](C(=O)O)(N4CCN(NC(N)=O)C4=O)S[C@H]23)S(=O)(=O)O)cc1.
What is the InChIKey of (3R,5R,6R)-6-[[2-(4-acetyloxyphenyl)-2-sulfoacetyl]amino]-3-[3-(carbamoylamino)-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
The InChIKey is TXXWXNDXKYRQJC-RFKJBXLNSA-N. The full InChI is InChI=1S/C20H22N6O11S2/c1-9(27)37-11-4-2-10(3-5-11)13(39(34,35)36)14(28)22-12-15(29)24-8-20(17(30)31,38-16(12)24)25-6-7-26(19(25)33)23-18(21)32/h2-5,12-13,16H,6-8H2,1H3,(H,22,28)(H,30,31)(H3,21,23,32)(H,34,35,36)/t12-,13?,16-,20-/m1/s1.
What are the key properties of (3R,5R,6R)-6-[[2-(4-acetyloxyphenyl)-2-sulfoacetyl]amino]-3-[3-(carbamoylamino)-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
(3R,5R,6R)-6-[[2-(4-acetyloxyphenyl)-2-sulfoacetyl]amino]-3-[3-(carbamoylamino)-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid has a molecular weight of 586.56 g/mol, XLogP of -1.96, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,6R)-6-[[2-(4-acetyloxyphenyl)-2-sulfoacetyl]amino]-3-[3-(carbamoylamino)-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid is sourced from PubChem (CID 54339503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).