(4R,5S,6S)-4-methyl-3-[(3S,5S)-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]sulfanyl-7-oxo-6-[(1R)-1-(trifluoromethylsulfonylamino)ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C21H30F3N5O6S2 — CID 155117827

IUPAC(4R,5S,6S)-4-methyl-3-[(3S,5S)-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]sulfanyl-7-oxo-6-[(1R)-1-(trifluoromethylsulfonylamino)ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](NS(=O)(=O)C(F)(F)F)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N4CCN(C)CC4)C3)[C@H](C)[C@H]12
InChIInChI=1S/C21H30F3N5O6S2/c1-10-15-14(11(2)26-37(34,35)21(22,23)24)19(31)29(15)16(20(32)33)17(10)36-12-8-13(25-9-12)18(30)28-6-4-27(3)5-7-28/h10-15,25-26H,4-9H2,1-3H3,(H,32,33)/t10-,11-,12+,13+,14-,15-/m1/s1
InChIKeyGZMWOAMTJGGBRJ-PEZGRIKUSA-N
MW569.63 g/mol
LogP-0.18
Rot. Bonds7

About (4R,5S,6S)-4-methyl-3-[(3S,5S)-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]sulfanyl-7-oxo-6-[(1R)-1-(trifluoromethylsulfonylamino)ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4R,5S,6S)-4-methyl-3-[(3S,5S)-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]sulfanyl-7-oxo-6-[(1R)-1-(trifluoromethylsulfonylamino)ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 155117827) has the molecular formula C21H30F3N5O6S2 and a molecular weight of 569.63 g/mol. Its IUPAC name is (4R,5S,6S)-4-methyl-3-[(3S,5S)-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]sulfanyl-7-oxo-6-[(1R)-1-(trifluoromethylsulfonylamino)ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(4R,5S,6S)-4-methyl-3-[(3S,5S)-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]sulfanyl-7-oxo-6-[(1R)-1-(trifluoromethylsulfonylamino)ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID155117827
Molecular FormulaC21H30F3N5O6S2
Molecular Weight569.63 g/mol
Exact Mass569.16
IUPAC Name(4R,5S,6S)-4-methyl-3-[(3S,5S)-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]sulfanyl-7-oxo-6-[(1R)-1-(trifluoromethylsulfonylamino)ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](NS(=O)(=O)C(F)(F)F)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N4CCN(C)CC4)C3)[C@H](C)[C@H]12
InChIInChI=1S/C21H30F3N5O6S2/c1-10-15-14(11(2)26-37(34,35)21(22,23)24)19(31)29(15)16(20(32)33)17(10)36-12-8-13(25-9-12)18(30)28-6-4-27(3)5-7-28/h10-15,25-26H,4-9H2,1-3H3,(H,32,33)/t10-,11-,12+,13+,14-,15-/m1/s1
InChIKeyGZMWOAMTJGGBRJ-PEZGRIKUSA-N
XLogP-0.18
TPSA139.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.63
LogP ≤ 5-0.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (4R,5S,6S)-4-methyl-3-[(3S,5S)-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]sulfanyl-7-oxo-6-[(1R)-1-(trifluoromethylsulfonylamino)ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

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Related Compounds

(4R,5S,6S)-6-[1-(methanesulfonamido)ethyl]-4-methyl-3-[(3S,5S)-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 170348983
(4R,5S,6S)-6-[(1R)-1-(methanesulfonamido)ethyl]-4-methyl-3-[(3S,5S)-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 155117694
(4R,5S,6R)-6-[(1R)-1-acetamidoethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-(thiomorpholine-4-carbonyl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 160939569
(4R,5S,6S)-6-[(1R)-1-(methanesulfonamido)ethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-[(3R)-3-(sulfamoylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 155117830
(4R,5S,6R)-6-[(1R)-1-[(2,2-difluoroacetyl)amino]ethyl]-3-[(3S,5S)-5-[(3S,4S)-3,4-dihydroxypyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 164517507
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5R)-5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydrochloride
CID 67618036
(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,5R,6R)-3-[(3S,5S)-5-[4-(2-aminoethyl)piperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-6-[(1R)-1-[[2-(methylamino)acetyl]amino]ethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 155117574
(4R,5S,6R)-3-[(3S,5S)-5-(4-carbamimidoylpiperazine-1-carbonyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-[(2,2-difluoroacetyl)amino]ethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 164517517
(4R,5S,6R)-6-[1-[(2,2-difluoroacetyl)amino]ethyl]-4-methyl-3-[(3S,5S)-5-[(3S)-3-methylpiperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 170348929
(4R,6R)-4-methyl-6-[(1R)-1-[[2-(5-methyltetrazol-1-yl)acetyl]amino]ethyl]-7-oxo-3-[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 170423966
(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

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-4-methyl-3-[(3S,5S)-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]sulfanyl-7-oxo-6-[(1R)-1-(trifluoromethylsulfonylamino)ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (4R,5S,6S)-4-methyl-3-[(3S,5S)-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]sulfanyl-7-oxo-6-[(1R)-1-(trifluoromethylsulfonylamino)ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 155117827) is (4R,5S,6S)-4-methyl-3-[(3S,5S)-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]sulfanyl-7-oxo-6-[(1R)-1-(trifluoromethylsulfonylamino)ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (4R,5S,6S)-4-methyl-3-[(3S,5S)-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]sulfanyl-7-oxo-6-[(1R)-1-(trifluoromethylsulfonylamino)ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (4R,5S,6S)-4-methyl-3-[(3S,5S)-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]sulfanyl-7-oxo-6-[(1R)-1-(trifluoromethylsulfonylamino)ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](NS(=O)(=O)C(F)(F)F)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N4CCN(C)CC4)C3)[C@H](C)[C@H]12.
What is the InChIKey of (4R,5S,6S)-4-methyl-3-[(3S,5S)-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]sulfanyl-7-oxo-6-[(1R)-1-(trifluoromethylsulfonylamino)ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is GZMWOAMTJGGBRJ-PEZGRIKUSA-N. The full InChI is InChI=1S/C21H30F3N5O6S2/c1-10-15-14(11(2)26-37(34,35)21(22,23)24)19(31)29(15)16(20(32)33)17(10)36-12-8-13(25-9-12)18(30)28-6-4-27(3)5-7-28/h10-15,25-26H,4-9H2,1-3H3,(H,32,33)/t10-,11-,12+,13+,14-,15-/m1/s1.
What are the key properties of (4R,5S,6S)-4-methyl-3-[(3S,5S)-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]sulfanyl-7-oxo-6-[(1R)-1-(trifluoromethylsulfonylamino)ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(4R,5S,6S)-4-methyl-3-[(3S,5S)-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]sulfanyl-7-oxo-6-[(1R)-1-(trifluoromethylsulfonylamino)ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 569.63 g/mol, XLogP of -0.18, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S)-4-methyl-3-[(3S,5S)-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]sulfanyl-7-oxo-6-[(1R)-1-(trifluoromethylsulfonylamino)ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 155117827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).