(2R)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-3-[(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carbonyl]-5-[(2R)-oxolan-2-yl]-2H-1,3-thiazole-4-carboxylic acid

C24H30N2O10S2 — CID 175673898

IUPAC(2R)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-3-[(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carbonyl]-5-[(2R)-oxolan-2-yl]-2H-1,3-thiazole-4-carboxylic acid
SMILESC[C@@H](O)[C@@H](C(=O)O)[C@H]1SC([C@H]2CCCO2)=C(C(=O)O)N1C(=O)C1=C([C@H]2CCCO2)S[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12
InChIInChI=1S/C24H30N2O10S2/c1-9(27)13-19(29)25-15(17(37-21(13)25)11-5-3-7-35-11)20(30)26-16(24(33)34)18(12-6-4-8-36-12)38-22(26)14(10(2)28)23(31)32/h9-14,21-22,27-28H,3-8H2,1-2H3,(H,31,32)(H,33,34)/t9-,10-,11-,12-,13+,14-,21-,22-/m1/s1
InChIKeyWUBFEXGFUMPAAU-UTXZPFFJSA-N
MW570.64 g/mol
LogP0.75
Rot. Bonds8

About (2R)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-3-[(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carbonyl]-5-[(2R)-oxolan-2-yl]-2H-1,3-thiazole-4-carboxylic acid

(2R)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-3-[(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carbonyl]-5-[(2R)-oxolan-2-yl]-2H-1,3-thiazole-4-carboxylic acid (PubChem CID 175673898) has the molecular formula C24H30N2O10S2 and a molecular weight of 570.64 g/mol. Its IUPAC name is (2R)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-3-[(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carbonyl]-5-[(2R)-oxolan-2-yl]-2H-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-3-[(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carbonyl]-5-[(2R)-oxolan-2-yl]-2H-1,3-thiazole-4-carboxylic acid
PubChem CID175673898
Molecular FormulaC24H30N2O10S2
Molecular Weight570.64 g/mol
Exact Mass570.13
IUPAC Name(2R)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-3-[(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carbonyl]-5-[(2R)-oxolan-2-yl]-2H-1,3-thiazole-4-carboxylic acid
SMILESC[C@@H](O)[C@@H](C(=O)O)[C@H]1SC([C@H]2CCCO2)=C(C(=O)O)N1C(=O)C1=C([C@H]2CCCO2)S[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12
InChIInChI=1S/C24H30N2O10S2/c1-9(27)13-19(29)25-15(17(37-21(13)25)11-5-3-7-35-11)20(30)26-16(24(33)34)18(12-6-4-8-36-12)38-22(26)14(10(2)28)23(31)32/h9-14,21-22,27-28H,3-8H2,1-2H3,(H,31,32)(H,33,34)/t9-,10-,11-,12-,13+,14-,21-,22-/m1/s1
InChIKeyWUBFEXGFUMPAAU-UTXZPFFJSA-N
XLogP0.75
TPSA174.14 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.64
LogP ≤ 50.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (2R)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-3-[(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carbonyl]-5-[(2R)-oxolan-2-yl]-2H-1,3-thiazole-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-3-[(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carbonyl]-5-[(2R)-oxolan-2-yl]-2H-1,3-thiazole-4-carboxylic acid?
The IUPAC name of (2R)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-3-[(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carbonyl]-5-[(2R)-oxolan-2-yl]-2H-1,3-thiazole-4-carboxylic acid (CID 175673898) is (2R)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-3-[(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carbonyl]-5-[(2R)-oxolan-2-yl]-2H-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for (2R)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-3-[(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carbonyl]-5-[(2R)-oxolan-2-yl]-2H-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for (2R)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-3-[(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carbonyl]-5-[(2R)-oxolan-2-yl]-2H-1,3-thiazole-4-carboxylic acid is C[C@@H](O)[C@@H](C(=O)O)[C@H]1SC([C@H]2CCCO2)=C(C(=O)O)N1C(=O)C1=C([C@H]2CCCO2)S[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12.
What is the InChIKey of (2R)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-3-[(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carbonyl]-5-[(2R)-oxolan-2-yl]-2H-1,3-thiazole-4-carboxylic acid?
The InChIKey is WUBFEXGFUMPAAU-UTXZPFFJSA-N. The full InChI is InChI=1S/C24H30N2O10S2/c1-9(27)13-19(29)25-15(17(37-21(13)25)11-5-3-7-35-11)20(30)26-16(24(33)34)18(12-6-4-8-36-12)38-22(26)14(10(2)28)23(31)32/h9-14,21-22,27-28H,3-8H2,1-2H3,(H,31,32)(H,33,34)/t9-,10-,11-,12-,13+,14-,21-,22-/m1/s1.
What are the key properties of (2R)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-3-[(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carbonyl]-5-[(2R)-oxolan-2-yl]-2H-1,3-thiazole-4-carboxylic acid?
(2R)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-3-[(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carbonyl]-5-[(2R)-oxolan-2-yl]-2H-1,3-thiazole-4-carboxylic acid has a molecular weight of 570.64 g/mol, XLogP of 0.75, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-3-[(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carbonyl]-5-[(2R)-oxolan-2-yl]-2H-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 175673898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).