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

C18H26N2O5S — CID 152979386

IUPAC(5R,6S)-3-[(1R,3S)-3-(dimethylcarbamoyl)cyclopentyl]sulfanyl-6-[(1R)-1-hydroxyethyl]-5-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@@H]3CC[C@H](C(=O)N(C)C)C3)C[C@]12C
InChIInChI=1S/C18H26N2O5S/c1-9(21)13-16(23)20-14(17(24)25)12(8-18(13,20)2)26-11-6-5-10(7-11)15(22)19(3)4/h9-11,13,21H,5-8H2,1-4H3,(H,24,25)/t9-,10+,11-,13+,18-/m1/s1
InChIKeyUUBJTLVBRVIBNM-ADYPIIRDSA-N
MW382.48 g/mol
LogP1.27
Rot. Bonds5

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

(5R,6S)-3-[(1R,3S)-3-(dimethylcarbamoyl)cyclopentyl]sulfanyl-6-[(1R)-1-hydroxyethyl]-5-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 152979386) has the molecular formula C18H26N2O5S and a molecular weight of 382.48 g/mol. Its IUPAC name is (5R,6S)-3-[(1R,3S)-3-(dimethylcarbamoyl)cyclopentyl]sulfanyl-6-[(1R)-1-hydroxyethyl]-5-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R,6S)-3-[(1R,3S)-3-(dimethylcarbamoyl)cyclopentyl]sulfanyl-6-[(1R)-1-hydroxyethyl]-5-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID152979386
Molecular FormulaC18H26N2O5S
Molecular Weight382.48 g/mol
Exact Mass382.16
IUPAC Name(5R,6S)-3-[(1R,3S)-3-(dimethylcarbamoyl)cyclopentyl]sulfanyl-6-[(1R)-1-hydroxyethyl]-5-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@@H]3CC[C@H](C(=O)N(C)C)C3)C[C@]12C
InChIInChI=1S/C18H26N2O5S/c1-9(21)13-16(23)20-14(17(24)25)12(8-18(13,20)2)26-11-6-5-10(7-11)15(22)19(3)4/h9-11,13,21H,5-8H2,1-4H3,(H,24,25)/t9-,10+,11-,13+,18-/m1/s1
InChIKeyUUBJTLVBRVIBNM-ADYPIIRDSA-N
XLogP1.27
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (5R,6S)-3-[(1R,3S)-3-(dimethylcarbamoyl)cyclopentyl]sulfanyl-6-[(1R)-1-hydroxyethyl]-5-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 (5R,6S)-3-[(1R,3S)-3-(dimethylcarbamoyl)cyclopentyl]sulfanyl-6-[(1R)-1-hydroxyethyl]-5-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R,6S)-3-[(1R,3S)-3-(dimethylcarbamoyl)cyclopentyl]sulfanyl-6-[(1R)-1-hydroxyethyl]-5-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 152979386) is (5R,6S)-3-[(1R,3S)-3-(dimethylcarbamoyl)cyclopentyl]sulfanyl-6-[(1R)-1-hydroxyethyl]-5-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R,6S)-3-[(1R,3S)-3-(dimethylcarbamoyl)cyclopentyl]sulfanyl-6-[(1R)-1-hydroxyethyl]-5-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R,6S)-3-[(1R,3S)-3-(dimethylcarbamoyl)cyclopentyl]sulfanyl-6-[(1R)-1-hydroxyethyl]-5-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@@H]3CC[C@H](C(=O)N(C)C)C3)C[C@]12C.
What is the InChIKey of (5R,6S)-3-[(1R,3S)-3-(dimethylcarbamoyl)cyclopentyl]sulfanyl-6-[(1R)-1-hydroxyethyl]-5-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is UUBJTLVBRVIBNM-ADYPIIRDSA-N. The full InChI is InChI=1S/C18H26N2O5S/c1-9(21)13-16(23)20-14(17(24)25)12(8-18(13,20)2)26-11-6-5-10(7-11)15(22)19(3)4/h9-11,13,21H,5-8H2,1-4H3,(H,24,25)/t9-,10+,11-,13+,18-/m1/s1.
What are the key properties of (5R,6S)-3-[(1R,3S)-3-(dimethylcarbamoyl)cyclopentyl]sulfanyl-6-[(1R)-1-hydroxyethyl]-5-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6S)-3-[(1R,3S)-3-(dimethylcarbamoyl)cyclopentyl]sulfanyl-6-[(1R)-1-hydroxyethyl]-5-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 382.48 g/mol, XLogP of 1.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-3-[(1R,3S)-3-(dimethylcarbamoyl)cyclopentyl]sulfanyl-6-[(1R)-1-hydroxyethyl]-5-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 152979386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).