(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

C18H30ClN3O5S — CID 66957845

IUPAC(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
SMILESCNCC[C@@H](O)[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.Cl
InChIInChI=1S/C18H29N3O5S.ClH/c1-8-14-13(9(2)22)17(24)21(14)15(18(25)26)16(8)27-10-6-11(20-7-10)12(23)4-5-19-3;/h8-14,19-20,22-23H,4-7H2,1-3H3,(H,25,26);1H/t8-,9-,10-,11+,12-,13-,14-;/m1./s1
InChIKeyLXENODIMLBPDAW-FYLWCKLJSA-N
MW435.97 g/mol
LogP-0.00
Rot. Bonds8

About (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

(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 (PubChem CID 66957845) has the molecular formula C18H30ClN3O5S and a molecular weight of 435.97 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID66957845
Molecular FormulaC18H30ClN3O5S
Molecular Weight435.97 g/mol
Exact Mass435.16
IUPAC Name(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
SMILESCNCC[C@@H](O)[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.Cl
InChIInChI=1S/C18H29N3O5S.ClH/c1-8-14-13(9(2)22)17(24)21(14)15(18(25)26)16(8)27-10-6-11(20-7-10)12(23)4-5-19-3;/h8-14,19-20,22-23H,4-7H2,1-3H3,(H,25,26);1H/t8-,9-,10-,11+,12-,13-,14-;/m1./s1
InChIKeyLXENODIMLBPDAW-FYLWCKLJSA-N
XLogP-0.00
TPSA122.13 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.97
LogP ≤ 5-0.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-5-[4-(methylamino)-1-morpholin-4-yl-1-oxobutan-2-yl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22864661
(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)-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
(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-(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
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5R)-5-[3-(methylamino)butyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22864642
methyl (4R)-6-(1-hydroxyethyl)-3-[5-(1-hydroxyethyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 59936383
(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)-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-[(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
6-(1-hydroxyethyl)-3-[4-[1-hydroxy-3-(methylamino)propyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 123183072

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CNCC[C@@H](O)[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.Cl.
What is the InChIKey of (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?
The InChIKey is LXENODIMLBPDAW-FYLWCKLJSA-N. The full InChI is InChI=1S/C18H29N3O5S.ClH/c1-8-14-13(9(2)22)17(24)21(14)15(18(25)26)16(8)27-10-6-11(20-7-10)12(23)4-5-19-3;/h8-14,19-20,22-23H,4-7H2,1-3H3,(H,25,26);1H/t8-,9-,10-,11+,12-,13-,14-;/m1./s1.
What are the key properties of (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?
(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 has a molecular weight of 435.97 g/mol, XLogP of -0.00, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 66957845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).