(5S,6S)-4-(2-cyclopentyloxycarbonyloxyethyl)-6-[(1R)-1-hydroxyethyl]-3-[(Z)-2-[4-(hydroxymethyl)-1,3-thiazol-5-yl]ethenyl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C24H30N2O8S2 — CID 69469603

IUPAC(5S,6S)-4-(2-cyclopentyloxycarbonyloxyethyl)-6-[(1R)-1-hydroxyethyl]-3-[(Z)-2-[4-(hydroxymethyl)-1,3-thiazol-5-yl]ethenyl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S/C=C\c3scnc3CO)C(C)(CCOC(=O)OC3CCCC3)[C@H]12
InChIInChI=1S/C24H30N2O8S2/c1-13(28)17-19-24(2,8-9-33-23(32)34-14-5-3-4-6-14)20(18(22(30)31)26(19)21(17)29)35-10-7-16-15(11-27)25-12-36-16/h7,10,12-14,17,19,27-28H,3-6,8-9,11H2,1-2H3,(H,30,31)/b10-7-/t13-,17-,19+,24?/m1/s1
InChIKeyMJAGURSWWONRNL-BDUBXNSOSA-N
MW538.64 g/mol
LogP3.35
Rot. Bonds10

About (5S,6S)-4-(2-cyclopentyloxycarbonyloxyethyl)-6-[(1R)-1-hydroxyethyl]-3-[(Z)-2-[4-(hydroxymethyl)-1,3-thiazol-5-yl]ethenyl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5S,6S)-4-(2-cyclopentyloxycarbonyloxyethyl)-6-[(1R)-1-hydroxyethyl]-3-[(Z)-2-[4-(hydroxymethyl)-1,3-thiazol-5-yl]ethenyl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 69469603) has the molecular formula C24H30N2O8S2 and a molecular weight of 538.64 g/mol. Its IUPAC name is (5S,6S)-4-(2-cyclopentyloxycarbonyloxyethyl)-6-[(1R)-1-hydroxyethyl]-3-[(Z)-2-[4-(hydroxymethyl)-1,3-thiazol-5-yl]ethenyl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5S,6S)-4-(2-cyclopentyloxycarbonyloxyethyl)-6-[(1R)-1-hydroxyethyl]-3-[(Z)-2-[4-(hydroxymethyl)-1,3-thiazol-5-yl]ethenyl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID69469603
Molecular FormulaC24H30N2O8S2
Molecular Weight538.64 g/mol
Exact Mass538.14
IUPAC Name(5S,6S)-4-(2-cyclopentyloxycarbonyloxyethyl)-6-[(1R)-1-hydroxyethyl]-3-[(Z)-2-[4-(hydroxymethyl)-1,3-thiazol-5-yl]ethenyl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S/C=C\c3scnc3CO)C(C)(CCOC(=O)OC3CCCC3)[C@H]12
InChIInChI=1S/C24H30N2O8S2/c1-13(28)17-19-24(2,8-9-33-23(32)34-14-5-3-4-6-14)20(18(22(30)31)26(19)21(17)29)35-10-7-16-15(11-27)25-12-36-16/h7,10,12-14,17,19,27-28H,3-6,8-9,11H2,1-2H3,(H,30,31)/b10-7-/t13-,17-,19+,24?/m1/s1
InChIKeyMJAGURSWWONRNL-BDUBXNSOSA-N
XLogP3.35
TPSA146.49 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.64
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (5S,6S)-4-(2-cyclopentyloxycarbonyloxyethyl)-6-[(1R)-1-hydroxyethyl]-3-[(Z)-2-[4-(hydroxymethyl)-1,3-thiazol-5-yl]ethenyl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,6S)-4-(2-cyclopentyloxycarbonyloxyethyl)-6-[(1R)-1-hydroxyethyl]-3-[(Z)-2-[4-(hydroxymethyl)-1,3-thiazol-5-yl]ethenyl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5S,6S)-4-(2-cyclopentyloxycarbonyloxyethyl)-6-[(1R)-1-hydroxyethyl]-3-[(Z)-2-[4-(hydroxymethyl)-1,3-thiazol-5-yl]ethenyl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 69469603) is (5S,6S)-4-(2-cyclopentyloxycarbonyloxyethyl)-6-[(1R)-1-hydroxyethyl]-3-[(Z)-2-[4-(hydroxymethyl)-1,3-thiazol-5-yl]ethenyl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5S,6S)-4-(2-cyclopentyloxycarbonyloxyethyl)-6-[(1R)-1-hydroxyethyl]-3-[(Z)-2-[4-(hydroxymethyl)-1,3-thiazol-5-yl]ethenyl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5S,6S)-4-(2-cyclopentyloxycarbonyloxyethyl)-6-[(1R)-1-hydroxyethyl]-3-[(Z)-2-[4-(hydroxymethyl)-1,3-thiazol-5-yl]ethenyl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S/C=C\c3scnc3CO)C(C)(CCOC(=O)OC3CCCC3)[C@H]12.
What is the InChIKey of (5S,6S)-4-(2-cyclopentyloxycarbonyloxyethyl)-6-[(1R)-1-hydroxyethyl]-3-[(Z)-2-[4-(hydroxymethyl)-1,3-thiazol-5-yl]ethenyl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is MJAGURSWWONRNL-BDUBXNSOSA-N. The full InChI is InChI=1S/C24H30N2O8S2/c1-13(28)17-19-24(2,8-9-33-23(32)34-14-5-3-4-6-14)20(18(22(30)31)26(19)21(17)29)35-10-7-16-15(11-27)25-12-36-16/h7,10,12-14,17,19,27-28H,3-6,8-9,11H2,1-2H3,(H,30,31)/b10-7-/t13-,17-,19+,24?/m1/s1.
What are the key properties of (5S,6S)-4-(2-cyclopentyloxycarbonyloxyethyl)-6-[(1R)-1-hydroxyethyl]-3-[(Z)-2-[4-(hydroxymethyl)-1,3-thiazol-5-yl]ethenyl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5S,6S)-4-(2-cyclopentyloxycarbonyloxyethyl)-6-[(1R)-1-hydroxyethyl]-3-[(Z)-2-[4-(hydroxymethyl)-1,3-thiazol-5-yl]ethenyl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 538.64 g/mol, XLogP of 3.35, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-4-(2-cyclopentyloxycarbonyloxyethyl)-6-[(1R)-1-hydroxyethyl]-3-[(Z)-2-[4-(hydroxymethyl)-1,3-thiazol-5-yl]ethenyl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 69469603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).