(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

C18H19ClN6O11S2 — CID 57134135

IUPAC(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
SMILESNC(=O)NN1CCN([C@]2(C(=O)O)CN3C(=O)[C@@H](NC(=O)C(c4cc(O)c(O)cc4Cl)S(=O)(=O)O)[C@H]3S2)C1=O
InChIInChI=1S/C18H19ClN6O11S2/c19-7-4-9(27)8(26)3-6(7)11(38(34,35)36)12(28)21-10-13(29)23-5-18(15(30)31,37-14(10)23)24-1-2-25(17(24)33)22-16(20)32/h3-4,10-11,14,26-27H,1-2,5H2,(H,21,28)(H,30,31)(H3,20,22,32)(H,34,35,36)/t10-,11?,14-,18-/m1/s1
InChIKeyKYWCBWOKQCCFOO-MHSRDHQRSA-N
MW594.97 g/mol
LogP-1.82
Rot. Bonds7

About (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

(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 (PubChem CID 57134135) has the molecular formula C18H19ClN6O11S2 and a molecular weight of 594.97 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID57134135
Molecular FormulaC18H19ClN6O11S2
Molecular Weight594.97 g/mol
Exact Mass594.02
IUPAC Name(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
SMILESNC(=O)NN1CCN([C@]2(C(=O)O)CN3C(=O)[C@@H](NC(=O)C(c4cc(O)c(O)cc4Cl)S(=O)(=O)O)[C@H]3S2)C1=O
InChIInChI=1S/C18H19ClN6O11S2/c19-7-4-9(27)8(26)3-6(7)11(38(34,35)36)12(28)21-10-13(29)23-5-18(15(30)31,37-14(10)23)24-1-2-25(17(24)33)22-16(20)32/h3-4,10-11,14,26-27H,1-2,5H2,(H,21,28)(H,30,31)(H3,20,22,32)(H,34,35,36)/t10-,11?,14-,18-/m1/s1
InChIKeyKYWCBWOKQCCFOO-MHSRDHQRSA-N
XLogP-1.82
TPSA260.21 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.97
LogP ≤ 5-1.82
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(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
(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-[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
(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
(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
(6R)-3-(2,5-dichlorophenyl)sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 174402245
(3R,5R,6R)-6-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[3-[[7-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoacetyl]amino]-2-oxoheptanoyl]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
CID 172974523
(3R,5R,6R)-6-[(3Z)-3-(4-acetyloxan-4-yl)oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-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 172963403
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
(6R)-3-(acetyloxymethyl)-7-(2-methylpropanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70503507
(3R,5R)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxycyclobutyl)oxyiminoacetyl]amino]-3-[3-[(2-chloro-3,4-dihydroxybenzoyl)amino]-5-methyl-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
CID 139577121
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is NC(=O)NN1CCN([C@]2(C(=O)O)CN3C(=O)[C@@H](NC(=O)C(c4cc(O)c(O)cc4Cl)S(=O)(=O)O)[C@H]3S2)C1=O.
What is the InChIKey of (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?
The InChIKey is KYWCBWOKQCCFOO-MHSRDHQRSA-N. The full InChI is InChI=1S/C18H19ClN6O11S2/c19-7-4-9(27)8(26)3-6(7)11(38(34,35)36)12(28)21-10-13(29)23-5-18(15(30)31,37-14(10)23)24-1-2-25(17(24)33)22-16(20)32/h3-4,10-11,14,26-27H,1-2,5H2,(H,21,28)(H,30,31)(H3,20,22,32)(H,34,35,36)/t10-,11?,14-,18-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 594.97 g/mol, XLogP of -1.82, 7 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 57134135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).