(4R,5S,6S)-3-[(3S,5S)-5-[(E)-3-amino-2-methylprop-1-enyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydrochloride

C18H28ClN3O4S — CID 67879505

IUPAC(4R,5S,6S)-3-[(3S,5S)-5-[(E)-3-amino-2-methylprop-1-enyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydrochloride
SMILESC/C(=C\[C@@H]1C[C@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)CN1)CN.Cl
InChIInChI=1S/C18H27N3O4S.ClH/c1-8(6-19)4-11-5-12(7-20-11)26-16-9(2)14-13(10(3)22)17(23)21(14)15(16)18(24)25;/h4,9-14,20,22H,5-7,19H2,1-3H3,(H,24,25);1H/b8-4+;/t9-,10-,11-,12+,13-,14-;/m1./s1
InChIKeyYVUACMLNRZHPFL-BHZGHIJUSA-N
MW417.96 g/mol
LogP0.93
Rot. Bonds6

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

(4R,5S,6S)-3-[(3S,5S)-5-[(E)-3-amino-2-methylprop-1-enyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydrochloride (PubChem CID 67879505) has the molecular formula C18H28ClN3O4S and a molecular weight of 417.96 g/mol. Its IUPAC name is (4R,5S,6S)-3-[(3S,5S)-5-[(E)-3-amino-2-methylprop-1-enyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(4R,5S,6S)-3-[(3S,5S)-5-[(E)-3-amino-2-methylprop-1-enyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydrochloride
PubChem CID67879505
Molecular FormulaC18H28ClN3O4S
Molecular Weight417.96 g/mol
Exact Mass417.15
IUPAC Name(4R,5S,6S)-3-[(3S,5S)-5-[(E)-3-amino-2-methylprop-1-enyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydrochloride
SMILESC/C(=C\[C@@H]1C[C@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)CN1)CN.Cl
InChIInChI=1S/C18H27N3O4S.ClH/c1-8(6-19)4-11-5-12(7-20-11)26-16-9(2)14-13(10(3)22)17(23)21(14)15(16)18(24)25;/h4,9-14,20,22H,5-7,19H2,1-3H3,(H,24,25);1H/b8-4+;/t9-,10-,11-,12+,13-,14-;/m1./s1
InChIKeyYVUACMLNRZHPFL-BHZGHIJUSA-N
XLogP0.93
TPSA115.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.96
LogP ≤ 50.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4R,5S,6S)-3-[(3S,5S)-5-[(E)-3-amino-2-methylprop-1-enyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydrochloride with MolForge

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Related Compounds

(4R,5S,6S)-3-[(3S,5S)-5-[(E)-3-aminoprop-1-enyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 10690334
(4R,5S,6S)-3-[(3S,5R)-5-(1-aminopropan-2-yl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70277914
(4R,5S,6S)-3-[(3S,5R)-5-[(2S)-4-amino-2-hydroxybutyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 10834767
(4R,5S,6S)-3-[(3S,5S)-5-(1,3-diamino-3-oxopropyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70422968
3-(5-acetylpyrrolidin-3-yl)sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 21037580
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-[(Z)-3-pyrrolidin-1-ylprop-1-enyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 10502297
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3R,5S)-5-[(1R)-1-hydroxy-3-(methylamino)propyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydrochloride
CID 66957845
(4R,5S,6S)-3-[(3S,5R)-5-[(1R)-3-(dimethylamino)-1-hydroxypropyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70278394
(4R,5S,6S)-3-[(3S,5S)-5-[amino(cyano)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 22864616
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-5-[2-(methylamino)-2-oxoethyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 102062616
(4R,5S,6S)-3-[(3S,5S)-5-(2-amino-3-hydroxypropyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22864650
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S)-5-[(2R)-2-(methylamino)propyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22864724

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-3-[(3S,5S)-5-[(E)-3-amino-2-methylprop-1-enyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydrochloride?
The IUPAC name of (4R,5S,6S)-3-[(3S,5S)-5-[(E)-3-amino-2-methylprop-1-enyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydrochloride (CID 67879505) is (4R,5S,6S)-3-[(3S,5S)-5-[(E)-3-amino-2-methylprop-1-enyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydrochloride.
What is the SMILES notation for (4R,5S,6S)-3-[(3S,5S)-5-[(E)-3-amino-2-methylprop-1-enyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydrochloride?
The canonical SMILES for (4R,5S,6S)-3-[(3S,5S)-5-[(E)-3-amino-2-methylprop-1-enyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydrochloride is C/C(=C\[C@@H]1C[C@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)CN1)CN.Cl.
What is the InChIKey of (4R,5S,6S)-3-[(3S,5S)-5-[(E)-3-amino-2-methylprop-1-enyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydrochloride?
The InChIKey is YVUACMLNRZHPFL-BHZGHIJUSA-N. The full InChI is InChI=1S/C18H27N3O4S.ClH/c1-8(6-19)4-11-5-12(7-20-11)26-16-9(2)14-13(10(3)22)17(23)21(14)15(16)18(24)25;/h4,9-14,20,22H,5-7,19H2,1-3H3,(H,24,25);1H/b8-4+;/t9-,10-,11-,12+,13-,14-;/m1./s1.
What are the key properties of (4R,5S,6S)-3-[(3S,5S)-5-[(E)-3-amino-2-methylprop-1-enyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydrochloride?
(4R,5S,6S)-3-[(3S,5S)-5-[(E)-3-amino-2-methylprop-1-enyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydrochloride has a molecular weight of 417.96 g/mol, XLogP of 0.93, 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-[(E)-3-amino-2-methylprop-1-enyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 67879505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).