[(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-5-[(3R)-3-(methylaminomethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate

C21H32N4O6S — CID 70099072

IUPAC[(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-5-[(3R)-3-(methylaminomethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate
SMILESCNC[C@H]1CCN(C(=O)[C@@H]2C[C@H](SC3=C(OC(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)CN2)C1
InChIInChI=1S/C21H32N4O6S/c1-10-16-15(11(2)26)19(28)25(16)20(31-21(29)30)17(10)32-13-6-14(23-8-13)18(27)24-5-4-12(9-24)7-22-3/h10-16,22-23,26H,4-9H2,1-3H3,(H,29,30)/t10-,11-,12-,13+,14+,15-,16-/m1/s1
InChIKeyOTLYLTNKQJFOTB-ILJVOIDVSA-N
MW468.58 g/mol
LogP0.24
Rot. Bonds7

About [(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-5-[(3R)-3-(methylaminomethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate

[(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-5-[(3R)-3-(methylaminomethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate (PubChem CID 70099072) has the molecular formula C21H32N4O6S and a molecular weight of 468.58 g/mol. Its IUPAC name is [(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-5-[(3R)-3-(methylaminomethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-5-[(3R)-3-(methylaminomethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate
PubChem CID70099072
Molecular FormulaC21H32N4O6S
Molecular Weight468.58 g/mol
Exact Mass468.20
IUPAC Name[(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-5-[(3R)-3-(methylaminomethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate
SMILESCNC[C@H]1CCN(C(=O)[C@@H]2C[C@H](SC3=C(OC(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)CN2)C1
InChIInChI=1S/C21H32N4O6S/c1-10-16-15(11(2)26)19(28)25(16)20(31-21(29)30)17(10)32-13-6-14(23-8-13)18(27)24-5-4-12(9-24)7-22-3/h10-16,22-23,26H,4-9H2,1-3H3,(H,29,30)/t10-,11-,12-,13+,14+,15-,16-/m1/s1
InChIKeyOTLYLTNKQJFOTB-ILJVOIDVSA-N
XLogP0.24
TPSA131.44 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 50.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze [(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-5-[(3R)-3-(methylaminomethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate with MolForge

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

Launch Full Analysis

Related Compounds

(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-5-[(3R)-3-(methylaminomethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydrochloride
CID 67588804
[(5R)-3-[5-(4-ethanimidoyl-3-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate
CID 67618370
(4R,5S,6S)-3-[(3S,5S)-5-(3-aminoazetidine-1-carbonyl)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 67881971
(4R,5S,6S)-3-[(3S,5S)-5-(4-aminopiperidine-1-carbonyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 10917154
(4R,5S,6S)-3-[(3S,5S)-5-[(3S)-3-[(2-aminoacetyl)amino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 11113625
(4R,5R,6R)-3-[(3S,5S)-5-[(3R)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-6-[(2S)-5-(methylamino)-4-oxopentan-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 160743174
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-5-[(3R)-3-methylpiperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydrochloride
CID 67618776
(4R,5R,6R)-6-[(2S)-6-amino-4,6-dioxohexan-2-yl]-3-[(3S,5S)-5-[(3S)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 160908370
(4R,5S,6R)-4-methyl-3-[5-[(3S)-3-(methylsulfonylmethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-7-oxo-6-[(2S)-4-oxopentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 157146750
(4R,5S,6S)-3-[(3S,5S)-5-(7-hydroxy-5-azaspiro[2.4]heptane-5-carbonyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 23726315
[(4R,5R,6S)-3-[(3S,5S)-5-(1-amino-5-hydroxypentan-3-yl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate
CID 70277927
(4R,5S,6R)-3-[(3S,5S)-5-[(3S)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[1-[(2-ethoxy-2-oxoacetyl)amino]ethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 170349009

Frequently Asked Questions

What is the IUPAC name of [(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-5-[(3R)-3-(methylaminomethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate?
The IUPAC name of [(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-5-[(3R)-3-(methylaminomethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate (CID 70099072) is [(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-5-[(3R)-3-(methylaminomethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate.
What is the SMILES notation for [(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-5-[(3R)-3-(methylaminomethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate?
The canonical SMILES for [(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-5-[(3R)-3-(methylaminomethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate is CNC[C@H]1CCN(C(=O)[C@@H]2C[C@H](SC3=C(OC(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)CN2)C1.
What is the InChIKey of [(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-5-[(3R)-3-(methylaminomethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate?
The InChIKey is OTLYLTNKQJFOTB-ILJVOIDVSA-N. The full InChI is InChI=1S/C21H32N4O6S/c1-10-16-15(11(2)26)19(28)25(16)20(31-21(29)30)17(10)32-13-6-14(23-8-13)18(27)24-5-4-12(9-24)7-22-3/h10-16,22-23,26H,4-9H2,1-3H3,(H,29,30)/t10-,11-,12-,13+,14+,15-,16-/m1/s1.
What are the key properties of [(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-5-[(3R)-3-(methylaminomethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate?
[(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-5-[(3R)-3-(methylaminomethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate has a molecular weight of 468.58 g/mol, XLogP of 0.24, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-5-[(3R)-3-(methylaminomethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate is sourced from PubChem (CID 70099072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).