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

C18H25N3O5S — CID 22843808

IUPAC(4R,5S,6S)-3-[(3S,5S)-5-[(1R,2R)-2-carbamoylcyclopropyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-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@@H]3CN[C@H]([C@@H]4C[C@H]4C(N)=O)C3)[C@H](C)[C@H]12
InChIInChI=1S/C18H25N3O5S/c1-6-13-12(7(2)22)17(24)21(13)14(18(25)26)15(6)27-8-3-11(20-5-8)9-4-10(9)16(19)23/h6-13,20,22H,3-5H2,1-2H3,(H2,19,23)(H,25,26)/t6-,7-,8+,9-,10-,11+,12-,13-/m1/s1
InChIKeyKXDQHUIPFFBFJU-ZJVQIHAQSA-N
MW395.48 g/mol
LogP-0.27
Rot. Bonds6

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

(4R,5S,6S)-3-[(3S,5S)-5-[(1R,2R)-2-carbamoylcyclopropyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 22843808) has the molecular formula C18H25N3O5S and a molecular weight of 395.48 g/mol. Its IUPAC name is (4R,5S,6S)-3-[(3S,5S)-5-[(1R,2R)-2-carbamoylcyclopropyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(4R,5S,6S)-3-[(3S,5S)-5-[(1R,2R)-2-carbamoylcyclopropyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID22843808
Molecular FormulaC18H25N3O5S
Molecular Weight395.48 g/mol
Exact Mass395.15
IUPAC Name(4R,5S,6S)-3-[(3S,5S)-5-[(1R,2R)-2-carbamoylcyclopropyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-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@@H]3CN[C@H]([C@@H]4C[C@H]4C(N)=O)C3)[C@H](C)[C@H]12
InChIInChI=1S/C18H25N3O5S/c1-6-13-12(7(2)22)17(24)21(13)14(18(25)26)15(6)27-8-3-11(20-5-8)9-4-10(9)16(19)23/h6-13,20,22H,3-5H2,1-2H3,(H2,19,23)(H,25,26)/t6-,7-,8+,9-,10-,11+,12-,13-/m1/s1
InChIKeyKXDQHUIPFFBFJU-ZJVQIHAQSA-N
XLogP-0.27
TPSA132.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 5-0.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (4R,5S,6S)-3-[(3S,5S)-5-[(1R,2R)-2-carbamoylcyclopropyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-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 (4R,5S,6S)-3-[(3S,5S)-5-[(1R,2R)-2-carbamoylcyclopropyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (4R,5S,6S)-3-[(3S,5S)-5-[(1R,2R)-2-carbamoylcyclopropyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 22843808) is (4R,5S,6S)-3-[(3S,5S)-5-[(1R,2R)-2-carbamoylcyclopropyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (4R,5S,6S)-3-[(3S,5S)-5-[(1R,2R)-2-carbamoylcyclopropyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (4R,5S,6S)-3-[(3S,5S)-5-[(1R,2R)-2-carbamoylcyclopropyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-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@@H]3CN[C@H]([C@@H]4C[C@H]4C(N)=O)C3)[C@H](C)[C@H]12.
What is the InChIKey of (4R,5S,6S)-3-[(3S,5S)-5-[(1R,2R)-2-carbamoylcyclopropyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is KXDQHUIPFFBFJU-ZJVQIHAQSA-N. The full InChI is InChI=1S/C18H25N3O5S/c1-6-13-12(7(2)22)17(24)21(13)14(18(25)26)15(6)27-8-3-11(20-5-8)9-4-10(9)16(19)23/h6-13,20,22H,3-5H2,1-2H3,(H2,19,23)(H,25,26)/t6-,7-,8+,9-,10-,11+,12-,13-/m1/s1.
What are the key properties of (4R,5S,6S)-3-[(3S,5S)-5-[(1R,2R)-2-carbamoylcyclopropyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(4R,5S,6S)-3-[(3S,5S)-5-[(1R,2R)-2-carbamoylcyclopropyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 395.48 g/mol, XLogP of -0.27, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S)-3-[(3S,5S)-5-[(1R,2R)-2-carbamoylcyclopropyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 22843808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).