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

C22H29N3O5S — CID 22881034

IUPAC(4R,5S,6S)-3-[(3S,5S)-5-[[4-(aminomethyl)phenoxy]methyl]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](COc4ccc(CN)cc4)C3)[C@H](C)[C@H]12
InChIInChI=1S/C22H29N3O5S/c1-11-18-17(12(2)26)21(27)25(18)19(22(28)29)20(11)31-16-7-14(24-9-16)10-30-15-5-3-13(8-23)4-6-15/h3-6,11-12,14,16-18,24,26H,7-10,23H2,1-2H3,(H,28,29)/t11-,12-,14+,16+,17-,18-/m1/s1
InChIKeyNYRMNEZISSOGDX-FNCWSSBYSA-N
MW447.56 g/mol
LogP1.14
Rot. Bonds8

About (4R,5S,6S)-3-[(3S,5S)-5-[[4-(aminomethyl)phenoxy]methyl]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-[[4-(aminomethyl)phenoxy]methyl]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 22881034) has the molecular formula C22H29N3O5S and a molecular weight of 447.56 g/mol. Its IUPAC name is (4R,5S,6S)-3-[(3S,5S)-5-[[4-(aminomethyl)phenoxy]methyl]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-[[4-(aminomethyl)phenoxy]methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID22881034
Molecular FormulaC22H29N3O5S
Molecular Weight447.56 g/mol
Exact Mass447.18
IUPAC Name(4R,5S,6S)-3-[(3S,5S)-5-[[4-(aminomethyl)phenoxy]methyl]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](COc4ccc(CN)cc4)C3)[C@H](C)[C@H]12
InChIInChI=1S/C22H29N3O5S/c1-11-18-17(12(2)26)21(27)25(18)19(22(28)29)20(11)31-16-7-14(24-9-16)10-30-15-5-3-13(8-23)4-6-15/h3-6,11-12,14,16-18,24,26H,7-10,23H2,1-2H3,(H,28,29)/t11-,12-,14+,16+,17-,18-/m1/s1
InChIKeyNYRMNEZISSOGDX-FNCWSSBYSA-N
XLogP1.14
TPSA125.12 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 51.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (4R,5S,6S)-3-[(3S,5S)-5-[[4-(aminomethyl)phenoxy]methyl]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

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)-3-[(3S,5S)-5-[[4-(aminomethyl)phenoxy]methyl]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-[[4-(aminomethyl)phenoxy]methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 22881034) is (4R,5S,6S)-3-[(3S,5S)-5-[[4-(aminomethyl)phenoxy]methyl]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-[[4-(aminomethyl)phenoxy]methyl]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-[[4-(aminomethyl)phenoxy]methyl]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](COc4ccc(CN)cc4)C3)[C@H](C)[C@H]12.
What is the InChIKey of (4R,5S,6S)-3-[(3S,5S)-5-[[4-(aminomethyl)phenoxy]methyl]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 NYRMNEZISSOGDX-FNCWSSBYSA-N. The full InChI is InChI=1S/C22H29N3O5S/c1-11-18-17(12(2)26)21(27)25(18)19(22(28)29)20(11)31-16-7-14(24-9-16)10-30-15-5-3-13(8-23)4-6-15/h3-6,11-12,14,16-18,24,26H,7-10,23H2,1-2H3,(H,28,29)/t11-,12-,14+,16+,17-,18-/m1/s1.
What are the key properties of (4R,5S,6S)-3-[(3S,5S)-5-[[4-(aminomethyl)phenoxy]methyl]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-[[4-(aminomethyl)phenoxy]methyl]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 447.56 g/mol, XLogP of 1.14, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S)-3-[(3S,5S)-5-[[4-(aminomethyl)phenoxy]methyl]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 22881034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).