(4R,5S,6S)-6-(2-hydroxyethyl)-4-methyl-7-oxo-3-[[(5R)-2-pyridin-2-yl-1,4,5,6-tetrahydropyrimidin-5-yl]sulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C19H22N4O4S — CID 67729651

IUPAC(4R,5S,6S)-6-(2-hydroxyethyl)-4-methyl-7-oxo-3-[[(5R)-2-pyridin-2-yl-1,4,5,6-tetrahydropyrimidin-5-yl]sulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@H]1C(S[C@H]2CN=C(c3ccccn3)NC2)=C(C(=O)O)N2C(=O)[C@@H](CCO)[C@@H]12
InChIInChI=1S/C19H22N4O4S/c1-10-14-12(5-7-24)18(25)23(14)15(19(26)27)16(10)28-11-8-21-17(22-9-11)13-4-2-3-6-20-13/h2-4,6,10-12,14,24H,5,7-9H2,1H3,(H,21,22)(H,26,27)/t10-,12+,14-/m1/s1
InChIKeyXZVDUVKEELFNCY-SCDSUCTJSA-N
MW402.48 g/mol
LogP0.69
Rot. Bonds6

About (4R,5S,6S)-6-(2-hydroxyethyl)-4-methyl-7-oxo-3-[[(5R)-2-pyridin-2-yl-1,4,5,6-tetrahydropyrimidin-5-yl]sulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4R,5S,6S)-6-(2-hydroxyethyl)-4-methyl-7-oxo-3-[[(5R)-2-pyridin-2-yl-1,4,5,6-tetrahydropyrimidin-5-yl]sulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 67729651) has the molecular formula C19H22N4O4S and a molecular weight of 402.48 g/mol. Its IUPAC name is (4R,5S,6S)-6-(2-hydroxyethyl)-4-methyl-7-oxo-3-[[(5R)-2-pyridin-2-yl-1,4,5,6-tetrahydropyrimidin-5-yl]sulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(4R,5S,6S)-6-(2-hydroxyethyl)-4-methyl-7-oxo-3-[[(5R)-2-pyridin-2-yl-1,4,5,6-tetrahydropyrimidin-5-yl]sulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID67729651
Molecular FormulaC19H22N4O4S
Molecular Weight402.48 g/mol
Exact Mass402.14
IUPAC Name(4R,5S,6S)-6-(2-hydroxyethyl)-4-methyl-7-oxo-3-[[(5R)-2-pyridin-2-yl-1,4,5,6-tetrahydropyrimidin-5-yl]sulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@H]1C(S[C@H]2CN=C(c3ccccn3)NC2)=C(C(=O)O)N2C(=O)[C@@H](CCO)[C@@H]12
InChIInChI=1S/C19H22N4O4S/c1-10-14-12(5-7-24)18(25)23(14)15(19(26)27)16(10)28-11-8-21-17(22-9-11)13-4-2-3-6-20-13/h2-4,6,10-12,14,24H,5,7-9H2,1H3,(H,21,22)(H,26,27)/t10-,12+,14-/m1/s1
InChIKeyXZVDUVKEELFNCY-SCDSUCTJSA-N
XLogP0.69
TPSA115.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (4R,5S,6S)-6-(2-hydroxyethyl)-4-methyl-7-oxo-3-[[(5R)-2-pyridin-2-yl-1,4,5,6-tetrahydropyrimidin-5-yl]sulfanyl]-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 (4R,5S,6S)-6-(2-hydroxyethyl)-4-methyl-7-oxo-3-[[(5R)-2-pyridin-2-yl-1,4,5,6-tetrahydropyrimidin-5-yl]sulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (4R,5S,6S)-6-(2-hydroxyethyl)-4-methyl-7-oxo-3-[[(5R)-2-pyridin-2-yl-1,4,5,6-tetrahydropyrimidin-5-yl]sulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 67729651) is (4R,5S,6S)-6-(2-hydroxyethyl)-4-methyl-7-oxo-3-[[(5R)-2-pyridin-2-yl-1,4,5,6-tetrahydropyrimidin-5-yl]sulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (4R,5S,6S)-6-(2-hydroxyethyl)-4-methyl-7-oxo-3-[[(5R)-2-pyridin-2-yl-1,4,5,6-tetrahydropyrimidin-5-yl]sulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (4R,5S,6S)-6-(2-hydroxyethyl)-4-methyl-7-oxo-3-[[(5R)-2-pyridin-2-yl-1,4,5,6-tetrahydropyrimidin-5-yl]sulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@H]1C(S[C@H]2CN=C(c3ccccn3)NC2)=C(C(=O)O)N2C(=O)[C@@H](CCO)[C@@H]12.
What is the InChIKey of (4R,5S,6S)-6-(2-hydroxyethyl)-4-methyl-7-oxo-3-[[(5R)-2-pyridin-2-yl-1,4,5,6-tetrahydropyrimidin-5-yl]sulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is XZVDUVKEELFNCY-SCDSUCTJSA-N. The full InChI is InChI=1S/C19H22N4O4S/c1-10-14-12(5-7-24)18(25)23(14)15(19(26)27)16(10)28-11-8-21-17(22-9-11)13-4-2-3-6-20-13/h2-4,6,10-12,14,24H,5,7-9H2,1H3,(H,21,22)(H,26,27)/t10-,12+,14-/m1/s1.
What are the key properties of (4R,5S,6S)-6-(2-hydroxyethyl)-4-methyl-7-oxo-3-[[(5R)-2-pyridin-2-yl-1,4,5,6-tetrahydropyrimidin-5-yl]sulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(4R,5S,6S)-6-(2-hydroxyethyl)-4-methyl-7-oxo-3-[[(5R)-2-pyridin-2-yl-1,4,5,6-tetrahydropyrimidin-5-yl]sulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 402.48 g/mol, XLogP of 0.69, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S)-6-(2-hydroxyethyl)-4-methyl-7-oxo-3-[[(5R)-2-pyridin-2-yl-1,4,5,6-tetrahydropyrimidin-5-yl]sulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 67729651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).