(3R,5R,6R)-6-[[2-(2-chloro-4,5-dihydroxyphenyl)-2-sulfoacetyl]amino]-7-oxo-3-[2-oxo-3-(prop-2-enylideneamino)imidazolidin-1-yl]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid

C20H20ClN5O10S2 — CID 54114800

IUPAC(3R,5R,6R)-6-[[2-(2-chloro-4,5-dihydroxyphenyl)-2-sulfoacetyl]amino]-7-oxo-3-[2-oxo-3-(prop-2-enylideneamino)imidazolidin-1-yl]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
SMILESC=CC=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/C20H20ClN5O10S2/c1-2-3-22-26-5-4-25(19(26)33)20(18(31)32)8-24-16(30)13(17(24)37-20)23-15(29)14(38(34,35)36)9-6-11(27)12(28)7-10(9)21/h2-3,6-7,13-14,17,27-28H,1,4-5,8H2,(H,23,29)(H,31,32)(H,34,35,36)/t13-,14?,17-,20-/m1/s1
InChIKeyNJPGOSMGEXAIQU-OKDLQVTJSA-N
MW589.99 g/mol
LogP-0.23
Rot. Bonds8

About (3R,5R,6R)-6-[[2-(2-chloro-4,5-dihydroxyphenyl)-2-sulfoacetyl]amino]-7-oxo-3-[2-oxo-3-(prop-2-enylideneamino)imidazolidin-1-yl]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid

(3R,5R,6R)-6-[[2-(2-chloro-4,5-dihydroxyphenyl)-2-sulfoacetyl]amino]-7-oxo-3-[2-oxo-3-(prop-2-enylideneamino)imidazolidin-1-yl]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid (PubChem CID 54114800) has the molecular formula C20H20ClN5O10S2 and a molecular weight of 589.99 g/mol. Its IUPAC name is (3R,5R,6R)-6-[[2-(2-chloro-4,5-dihydroxyphenyl)-2-sulfoacetyl]amino]-7-oxo-3-[2-oxo-3-(prop-2-enylideneamino)imidazolidin-1-yl]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid.

Molecular Properties

Compound Name(3R,5R,6R)-6-[[2-(2-chloro-4,5-dihydroxyphenyl)-2-sulfoacetyl]amino]-7-oxo-3-[2-oxo-3-(prop-2-enylideneamino)imidazolidin-1-yl]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
PubChem CID54114800
Molecular FormulaC20H20ClN5O10S2
Molecular Weight589.99 g/mol
Exact Mass589.03
IUPAC Name(3R,5R,6R)-6-[[2-(2-chloro-4,5-dihydroxyphenyl)-2-sulfoacetyl]amino]-7-oxo-3-[2-oxo-3-(prop-2-enylideneamino)imidazolidin-1-yl]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
SMILESC=CC=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/C20H20ClN5O10S2/c1-2-3-22-26-5-4-25(19(26)33)20(18(31)32)8-24-16(30)13(17(24)37-20)23-15(29)14(38(34,35)36)9-6-11(27)12(28)7-10(9)21/h2-3,6-7,13-14,17,27-28H,1,4-5,8H2,(H,23,29)(H,31,32)(H,34,35,36)/t13-,14?,17-,20-/m1/s1
InChIKeyNJPGOSMGEXAIQU-OKDLQVTJSA-N
XLogP-0.23
TPSA217.45 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.99
LogP ≤ 5-0.23
H-Bond Donors ≤ 55
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,5R,6R)-6-[[2-(2-chloro-4,5-dihydroxyphenyl)-2-sulfoacetyl]amino]-7-oxo-3-[2-oxo-3-(prop-2-enylideneamino)imidazolidin-1-yl]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
The IUPAC name of (3R,5R,6R)-6-[[2-(2-chloro-4,5-dihydroxyphenyl)-2-sulfoacetyl]amino]-7-oxo-3-[2-oxo-3-(prop-2-enylideneamino)imidazolidin-1-yl]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid (CID 54114800) is (3R,5R,6R)-6-[[2-(2-chloro-4,5-dihydroxyphenyl)-2-sulfoacetyl]amino]-7-oxo-3-[2-oxo-3-(prop-2-enylideneamino)imidazolidin-1-yl]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid.
What is the SMILES notation for (3R,5R,6R)-6-[[2-(2-chloro-4,5-dihydroxyphenyl)-2-sulfoacetyl]amino]-7-oxo-3-[2-oxo-3-(prop-2-enylideneamino)imidazolidin-1-yl]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
The canonical SMILES for (3R,5R,6R)-6-[[2-(2-chloro-4,5-dihydroxyphenyl)-2-sulfoacetyl]amino]-7-oxo-3-[2-oxo-3-(prop-2-enylideneamino)imidazolidin-1-yl]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid is C=CC=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)-6-[[2-(2-chloro-4,5-dihydroxyphenyl)-2-sulfoacetyl]amino]-7-oxo-3-[2-oxo-3-(prop-2-enylideneamino)imidazolidin-1-yl]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
The InChIKey is NJPGOSMGEXAIQU-OKDLQVTJSA-N. The full InChI is InChI=1S/C20H20ClN5O10S2/c1-2-3-22-26-5-4-25(19(26)33)20(18(31)32)8-24-16(30)13(17(24)37-20)23-15(29)14(38(34,35)36)9-6-11(27)12(28)7-10(9)21/h2-3,6-7,13-14,17,27-28H,1,4-5,8H2,(H,23,29)(H,31,32)(H,34,35,36)/t13-,14?,17-,20-/m1/s1.
What are the key properties of (3R,5R,6R)-6-[[2-(2-chloro-4,5-dihydroxyphenyl)-2-sulfoacetyl]amino]-7-oxo-3-[2-oxo-3-(prop-2-enylideneamino)imidazolidin-1-yl]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
(3R,5R,6R)-6-[[2-(2-chloro-4,5-dihydroxyphenyl)-2-sulfoacetyl]amino]-7-oxo-3-[2-oxo-3-(prop-2-enylideneamino)imidazolidin-1-yl]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid has a molecular weight of 589.99 g/mol, XLogP of -0.23, 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-(2-chloro-4,5-dihydroxyphenyl)-2-sulfoacetyl]amino]-7-oxo-3-[2-oxo-3-(prop-2-enylideneamino)imidazolidin-1-yl]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid is sourced from PubChem (CID 54114800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).