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

C16H21N5O4S — CID 67867066

IUPAC(4R,5S,6S)-6-(2-hydroxyethyl)-4-methyl-7-oxo-3-[(3S,5S)-5-(1H-1,2,4-triazol-5-yl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@H]1C(S[C@@H]2CN[C@H](c3ncn[nH]3)C2)=C(C(=O)O)N2C(=O)[C@@H](CCO)[C@@H]12
InChIInChI=1S/C16H21N5O4S/c1-7-11-9(2-3-22)15(23)21(11)12(16(24)25)13(7)26-8-4-10(17-5-8)14-18-6-19-20-14/h6-11,17,22H,2-5H2,1H3,(H,24,25)(H,18,19,20)/t7-,8+,9+,10+,11-/m1/s1
InChIKeyUQDAZCYOGDSDLG-ORMBPQIASA-N
MW379.44 g/mol
LogP0.10
Rot. Bonds6

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

(4R,5S,6S)-6-(2-hydroxyethyl)-4-methyl-7-oxo-3-[(3S,5S)-5-(1H-1,2,4-triazol-5-yl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 67867066) has the molecular formula C16H21N5O4S and a molecular weight of 379.44 g/mol. Its IUPAC name is (4R,5S,6S)-6-(2-hydroxyethyl)-4-methyl-7-oxo-3-[(3S,5S)-5-(1H-1,2,4-triazol-5-yl)pyrrolidin-3-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-[(3S,5S)-5-(1H-1,2,4-triazol-5-yl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID67867066
Molecular FormulaC16H21N5O4S
Molecular Weight379.44 g/mol
Exact Mass379.13
IUPAC Name(4R,5S,6S)-6-(2-hydroxyethyl)-4-methyl-7-oxo-3-[(3S,5S)-5-(1H-1,2,4-triazol-5-yl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@H]1C(S[C@@H]2CN[C@H](c3ncn[nH]3)C2)=C(C(=O)O)N2C(=O)[C@@H](CCO)[C@@H]12
InChIInChI=1S/C16H21N5O4S/c1-7-11-9(2-3-22)15(23)21(11)12(16(24)25)13(7)26-8-4-10(17-5-8)14-18-6-19-20-14/h6-11,17,22H,2-5H2,1H3,(H,24,25)(H,18,19,20)/t7-,8+,9+,10+,11-/m1/s1
InChIKeyUQDAZCYOGDSDLG-ORMBPQIASA-N
XLogP0.10
TPSA131.44 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 50.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (4R,5S,6S)-6-(2-hydroxyethyl)-4-methyl-7-oxo-3-[(3S,5S)-5-(1H-1,2,4-triazol-5-yl)pyrrolidin-3-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-[(3S,5S)-5-(1H-1,2,4-triazol-5-yl)pyrrolidin-3-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-[(3S,5S)-5-(1H-1,2,4-triazol-5-yl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 67867066) is (4R,5S,6S)-6-(2-hydroxyethyl)-4-methyl-7-oxo-3-[(3S,5S)-5-(1H-1,2,4-triazol-5-yl)pyrrolidin-3-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-[(3S,5S)-5-(1H-1,2,4-triazol-5-yl)pyrrolidin-3-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-[(3S,5S)-5-(1H-1,2,4-triazol-5-yl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@H]1C(S[C@@H]2CN[C@H](c3ncn[nH]3)C2)=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-[(3S,5S)-5-(1H-1,2,4-triazol-5-yl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is UQDAZCYOGDSDLG-ORMBPQIASA-N. The full InChI is InChI=1S/C16H21N5O4S/c1-7-11-9(2-3-22)15(23)21(11)12(16(24)25)13(7)26-8-4-10(17-5-8)14-18-6-19-20-14/h6-11,17,22H,2-5H2,1H3,(H,24,25)(H,18,19,20)/t7-,8+,9+,10+,11-/m1/s1.
What are the key properties of (4R,5S,6S)-6-(2-hydroxyethyl)-4-methyl-7-oxo-3-[(3S,5S)-5-(1H-1,2,4-triazol-5-yl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(4R,5S,6S)-6-(2-hydroxyethyl)-4-methyl-7-oxo-3-[(3S,5S)-5-(1H-1,2,4-triazol-5-yl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 379.44 g/mol, XLogP of 0.10, 6 rotatable bonds, 4 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-[(3S,5S)-5-(1H-1,2,4-triazol-5-yl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 67867066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).