(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

C20H32N6O8S3 — CID 155117830

IUPAC(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
SMILESC[C@@H](NS(C)(=O)=O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N4CC[C@@H](NS(N)(=O)=O)C4)C3)[C@H](C)[C@H]12
InChIInChI=1S/C20H32N6O8S3/c1-9-15-14(10(2)23-36(3,31)32)19(28)26(15)16(20(29)30)17(9)35-12-6-13(22-7-12)18(27)25-5-4-11(8-25)24-37(21,33)34/h9-15,22-24H,4-8H2,1-3H3,(H,29,30)(H2,21,33,34)/t9-,10-,11-,12+,13+,14-,15-/m1/s1
InChIKeySAKXWSZNYCIQAN-PQINQVSRSA-N
MW580.71 g/mol
LogP-2.45
Rot. Bonds9

About (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

(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 (PubChem CID 155117830) has the molecular formula C20H32N6O8S3 and a molecular weight of 580.71 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155117830
Molecular FormulaC20H32N6O8S3
Molecular Weight580.71 g/mol
Exact Mass580.14
IUPAC Name(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
SMILESC[C@@H](NS(C)(=O)=O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N4CC[C@@H](NS(N)(=O)=O)C4)C3)[C@H](C)[C@H]12
InChIInChI=1S/C20H32N6O8S3/c1-9-15-14(10(2)23-36(3,31)32)19(28)26(15)16(20(29)30)17(9)35-12-6-13(22-7-12)18(27)25-5-4-11(8-25)24-37(21,33)34/h9-15,22-24H,4-8H2,1-3H3,(H,29,30)(H2,21,33,34)/t9-,10-,11-,12+,13+,14-,15-/m1/s1
InChIKeySAKXWSZNYCIQAN-PQINQVSRSA-N
XLogP-2.45
TPSA208.31 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.71
LogP ≤ 5-2.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (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 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,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,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
(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-(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,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
(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,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,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)-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
(4R,5S,6R)-3-[(3S,5S)-5-[(3R)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[1-[[(4R)-1,1-dioxo-1,3-thiazolidine-4-carbonyl]amino]ethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 170349283

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H](NS(C)(=O)=O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N4CC[C@@H](NS(N)(=O)=O)C4)C3)[C@H](C)[C@H]12.
What is the InChIKey of (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?
The InChIKey is SAKXWSZNYCIQAN-PQINQVSRSA-N. The full InChI is InChI=1S/C20H32N6O8S3/c1-9-15-14(10(2)23-36(3,31)32)19(28)26(15)16(20(29)30)17(9)35-12-6-13(22-7-12)18(27)25-5-4-11(8-25)24-37(21,33)34/h9-15,22-24H,4-8H2,1-3H3,(H,29,30)(H2,21,33,34)/t9-,10-,11-,12+,13+,14-,15-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 580.71 g/mol, XLogP of -2.45, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155117830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).