(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

C19H28N4O4S — CID 18657745

IUPAC(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
SMILES[H]/N=C/N1CC(C[C@@H]2C[C@H](SC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)CN2)C1
InChIInChI=1S/C19H28N4O4S/c1-9-15-14(10(2)24)18(25)23(15)16(19(26)27)17(9)28-13-4-12(21-5-13)3-11-6-22(7-11)8-20/h8-15,20-21,24H,3-7H2,1-2H3,(H,26,27)/b20-8+/t9-,10-,12-,13+,14-,15-/m1/s1
InChIKeyGFPJOHMGTLRCOY-JDMBGCDASA-N
MW408.52 g/mol
LogP0.53
Rot. Bonds7

About (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

(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 (PubChem CID 18657745) has the molecular formula C19H28N4O4S and a molecular weight of 408.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID18657745
Molecular FormulaC19H28N4O4S
Molecular Weight408.52 g/mol
Exact Mass408.18
IUPAC Name(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
SMILES[H]/N=C/N1CC(C[C@@H]2C[C@H](SC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)CN2)C1
InChIInChI=1S/C19H28N4O4S/c1-9-15-14(10(2)24)18(25)23(15)16(19(26)27)17(9)28-13-4-12(21-5-13)3-11-6-22(7-11)8-20/h8-15,20-21,24H,3-7H2,1-2H3,(H,26,27)/b20-8+/t9-,10-,12-,13+,14-,15-/m1/s1
InChIKeyGFPJOHMGTLRCOY-JDMBGCDASA-N
XLogP0.53
TPSA116.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 50.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
(4R,5S,6S)-3-[(3S,5S)-5-(2-amino-3-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 22864650
(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]-3-[(3S,5S)-5-(4-methanimidoyl-1,4-diazepane-1-carbonyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22881599
(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,6S)-3-[(3S,5S)-5-(2,3-dihydroxypropylsulfanylmethyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 10836496
(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
(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,5S,6S)-3-[(3S,5S)-5-(2-aminoethoxymethyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67867052

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [H]/N=C/N1CC(C[C@@H]2C[C@H](SC3=C(C(=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]-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?
The InChIKey is GFPJOHMGTLRCOY-JDMBGCDASA-N. The full InChI is InChI=1S/C19H28N4O4S/c1-9-15-14(10(2)24)18(25)23(15)16(19(26)27)17(9)28-13-4-12(21-5-13)3-11-6-22(7-11)8-20/h8-15,20-21,24H,3-7H2,1-2H3,(H,26,27)/b20-8+/t9-,10-,12-,13+,14-,15-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 408.52 g/mol, XLogP of 0.53, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 18657745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).