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

C22H34N4O6S — CID 67750156

IUPAC[(4R,5S,6S)-3-[(3S,5R)-5-[[(5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate
SMILESC[C@@H](O)[C@H]1C(=O)N2C(OC(=O)O)=C(S[C@@H]3CN[C@H](CC4CN[C@H](C(=O)N(C)C)C4)C3)[C@H](C)[C@H]12
InChIInChI=1S/C22H34N4O6S/c1-10-17-16(11(2)27)20(29)26(17)21(32-22(30)31)18(10)33-14-7-13(23-9-14)5-12-6-15(24-8-12)19(28)25(3)4/h10-17,23-24,27H,5-9H2,1-4H3,(H,30,31)/t10-,11-,12?,13-,14+,15+,16-,17-/m1/s1
InChIKeyLHOABVCQZLOSMF-KBFNPWDJSA-N
MW482.60 g/mol
LogP0.63
Rot. Bonds7

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

[(4R,5S,6S)-3-[(3S,5R)-5-[[(5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate (PubChem CID 67750156) has the molecular formula C22H34N4O6S and a molecular weight of 482.60 g/mol. Its IUPAC name is [(4R,5S,6S)-3-[(3S,5R)-5-[[(5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[(4R,5S,6S)-3-[(3S,5R)-5-[[(5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate
PubChem CID67750156
Molecular FormulaC22H34N4O6S
Molecular Weight482.60 g/mol
Exact Mass482.22
IUPAC Name[(4R,5S,6S)-3-[(3S,5R)-5-[[(5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate
SMILESC[C@@H](O)[C@H]1C(=O)N2C(OC(=O)O)=C(S[C@@H]3CN[C@H](CC4CN[C@H](C(=O)N(C)C)C4)C3)[C@H](C)[C@H]12
InChIInChI=1S/C22H34N4O6S/c1-10-17-16(11(2)27)20(29)26(17)21(32-22(30)31)18(10)33-14-7-13(23-9-14)5-12-6-15(24-8-12)19(28)25(3)4/h10-17,23-24,27H,5-9H2,1-4H3,(H,30,31)/t10-,11-,12?,13-,14+,15+,16-,17-/m1/s1
InChIKeyLHOABVCQZLOSMF-KBFNPWDJSA-N
XLogP0.63
TPSA131.44 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.60
LogP ≤ 50.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Related Compounds

[(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5R)-5-[(2-oxoazetidin-3-yl)methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate
CID 67750318
(4R,5S,6S)-3-[(3S,5R)-5-[(5-carbamoylpyrrolidin-3-yl)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 18657743
(4R,5S,6S)-3-[(3S,5R)-5-[[(5S)-5-carbamoylpyrrolidin-3-yl]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 22855056
3-[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 23550223
[(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
(4S,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-(hydroxymethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 170455584
(4R,5S,6S)-3-[(3S,5R)-5-[2-(dimethylamino)-2-oxoethyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 14124510
[(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)-6-[(1R)-1-(cyclopropylmethylamino)ethyl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 155117736
(4R,6S)-3-[(3S,5S)-5-[[2-(dimethylamino)-2-oxoethyl]sulfanylmethyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 10670922
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5R)-5-[(1-methanimidoylazetidin-3-yl)methyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 18657745
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5R)-5-[(4-oxoazetidin-2-yl)methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 18657742

Frequently Asked Questions

What is the IUPAC name of [(4R,5S,6S)-3-[(3S,5R)-5-[[(5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate?
The IUPAC name of [(4R,5S,6S)-3-[(3S,5R)-5-[[(5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]methyl]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 67750156) is [(4R,5S,6S)-3-[(3S,5R)-5-[[(5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate.
What is the SMILES notation for [(4R,5S,6S)-3-[(3S,5R)-5-[[(5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate?
The canonical SMILES for [(4R,5S,6S)-3-[(3S,5R)-5-[[(5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate is C[C@@H](O)[C@H]1C(=O)N2C(OC(=O)O)=C(S[C@@H]3CN[C@H](CC4CN[C@H](C(=O)N(C)C)C4)C3)[C@H](C)[C@H]12.
What is the InChIKey of [(4R,5S,6S)-3-[(3S,5R)-5-[[(5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate?
The InChIKey is LHOABVCQZLOSMF-KBFNPWDJSA-N. The full InChI is InChI=1S/C22H34N4O6S/c1-10-17-16(11(2)27)20(29)26(17)21(32-22(30)31)18(10)33-14-7-13(23-9-14)5-12-6-15(24-8-12)19(28)25(3)4/h10-17,23-24,27H,5-9H2,1-4H3,(H,30,31)/t10-,11-,12?,13-,14+,15+,16-,17-/m1/s1.
What are the key properties of [(4R,5S,6S)-3-[(3S,5R)-5-[[(5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate?
[(4R,5S,6S)-3-[(3S,5R)-5-[[(5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate has a molecular weight of 482.60 g/mol, XLogP of 0.63, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5S,6S)-3-[(3S,5R)-5-[[(5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] hydrogen carbonate is sourced from PubChem (CID 67750156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).