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

C15H26N4O6S2 — CID 58219364

IUPAC(4R,5S,6S)-7-hydroxy-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-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](CNS(N)(=O)=O)C3)[C@H](C)[C@H]12
InChIInChI=1S/C15H26N4O6S2/c1-6-11-10(7(2)20)14(21)19(11)12(15(22)23)13(6)26-9-3-8(17-5-9)4-18-27(16,24)25/h6-11,14,17-18,20-21H,3-5H2,1-2H3,(H,22,23)(H2,16,24,25)/t6-,7-,8+,9+,10-,11-,14?/m1/s1
InChIKeyRKNNWEDWEPGAPP-STCQGSDPSA-N
MW422.53 g/mol
LogP-1.81
Rot. Bonds7

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

(4R,5S,6S)-7-hydroxy-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 58219364) has the molecular formula C15H26N4O6S2 and a molecular weight of 422.53 g/mol. Its IUPAC name is (4R,5S,6S)-7-hydroxy-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(4R,5S,6S)-7-hydroxy-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID58219364
Molecular FormulaC15H26N4O6S2
Molecular Weight422.53 g/mol
Exact Mass422.13
IUPAC Name(4R,5S,6S)-7-hydroxy-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-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](CNS(N)(=O)=O)C3)[C@H](C)[C@H]12
InChIInChI=1S/C15H26N4O6S2/c1-6-11-10(7(2)20)14(21)19(11)12(15(22)23)13(6)26-9-3-8(17-5-9)4-18-27(16,24)25/h6-11,14,17-18,20-21H,3-5H2,1-2H3,(H,22,23)(H2,16,24,25)/t6-,7-,8+,9+,10-,11-,14?/m1/s1
InChIKeyRKNNWEDWEPGAPP-STCQGSDPSA-N
XLogP-1.81
TPSA165.22 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 5-1.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (4R,5S,6S)-7-hydroxy-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-7-hydroxy-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (4R,5S,6S)-7-hydroxy-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 58219364) is (4R,5S,6S)-7-hydroxy-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (4R,5S,6S)-7-hydroxy-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (4R,5S,6S)-7-hydroxy-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-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](CNS(N)(=O)=O)C3)[C@H](C)[C@H]12.
What is the InChIKey of (4R,5S,6S)-7-hydroxy-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is RKNNWEDWEPGAPP-STCQGSDPSA-N. The full InChI is InChI=1S/C15H26N4O6S2/c1-6-11-10(7(2)20)14(21)19(11)12(15(22)23)13(6)26-9-3-8(17-5-9)4-18-27(16,24)25/h6-11,14,17-18,20-21H,3-5H2,1-2H3,(H,22,23)(H2,16,24,25)/t6-,7-,8+,9+,10-,11-,14?/m1/s1.
What are the key properties of (4R,5S,6S)-7-hydroxy-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(4R,5S,6S)-7-hydroxy-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 422.53 g/mol, XLogP of -1.81, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S)-7-hydroxy-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 58219364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).