(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[2-[hydroxy(1-hydroxypropan-2-yl)amino]-1-methylsulfanyl-2-oxoethyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C20H31N3O7S2 — CID 22874003

IUPAC(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[2-[hydroxy(1-hydroxypropan-2-yl)amino]-1-methylsulfanyl-2-oxoethyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCSC(C(=O)N(O)C(C)CO)[C@@H]1C[C@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)CN1
InChIInChI=1S/C20H31N3O7S2/c1-8(7-24)23(30)19(27)17(31-4)12-5-11(6-21-12)32-16-9(2)14-13(10(3)25)18(26)22(14)15(16)20(28)29/h8-14,17,21,24-25,30H,5-7H2,1-4H3,(H,28,29)/t8?,9-,10-,11+,12+,13-,14-,17?/m1/s1
InChIKeyOKETUJGPVCJOMZ-QAYQUGPMSA-N
MW489.62 g/mol
LogP-0.07
Rot. Bonds9

About (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[2-[hydroxy(1-hydroxypropan-2-yl)amino]-1-methylsulfanyl-2-oxoethyl]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,5S)-5-[2-[hydroxy(1-hydroxypropan-2-yl)amino]-1-methylsulfanyl-2-oxoethyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 22874003) has the molecular formula C20H31N3O7S2 and a molecular weight of 489.62 g/mol. Its IUPAC name is (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[2-[hydroxy(1-hydroxypropan-2-yl)amino]-1-methylsulfanyl-2-oxoethyl]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,5S)-5-[2-[hydroxy(1-hydroxypropan-2-yl)amino]-1-methylsulfanyl-2-oxoethyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID22874003
Molecular FormulaC20H31N3O7S2
Molecular Weight489.62 g/mol
Exact Mass489.16
IUPAC Name(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[2-[hydroxy(1-hydroxypropan-2-yl)amino]-1-methylsulfanyl-2-oxoethyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCSC(C(=O)N(O)C(C)CO)[C@@H]1C[C@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)CN1
InChIInChI=1S/C20H31N3O7S2/c1-8(7-24)23(30)19(27)17(31-4)12-5-11(6-21-12)32-16-9(2)14-13(10(3)25)18(26)22(14)15(16)20(28)29/h8-14,17,21,24-25,30H,5-7H2,1-4H3,(H,28,29)/t8?,9-,10-,11+,12+,13-,14-,17?/m1/s1
InChIKeyOKETUJGPVCJOMZ-QAYQUGPMSA-N
XLogP-0.07
TPSA150.64 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 5-0.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[2-[hydroxy(1-hydroxypropan-2-yl)amino]-1-methylsulfanyl-2-oxoethyl]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,5S)-5-[2-(dimethylamino)-1-methylsulfanyl-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 22873964
(4R,5S,6S)-3-[(3S,5R)-5-[(1R)-3-(dimethylamino)-1-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 70278394
(4R,5S,6S)-3-[(3S,5R)-5-(1-aminopropan-2-yl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70277914
(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,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)-3-[(3S,5S)-5-(1,3-diamino-3-oxopropyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70422968
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3R,5S)-5-[(1R)-1-hydroxy-3-(methylamino)propyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydrochloride
CID 66957845
(4R,5S,6S)-3-[(3S,5S)-5-[(E)-3-aminoprop-1-enyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 10690334
(4R,5S,6S)-3-[(3S,5S)-5-[amino(cyano)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 22864616
3-(5-acetylpyrrolidin-3-yl)sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 21037580
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-[(Z)-3-pyrrolidin-1-ylprop-1-enyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 10502297
(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

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[2-[hydroxy(1-hydroxypropan-2-yl)amino]-1-methylsulfanyl-2-oxoethyl]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,5S)-5-[2-[hydroxy(1-hydroxypropan-2-yl)amino]-1-methylsulfanyl-2-oxoethyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 22874003) is (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[2-[hydroxy(1-hydroxypropan-2-yl)amino]-1-methylsulfanyl-2-oxoethyl]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,5S)-5-[2-[hydroxy(1-hydroxypropan-2-yl)amino]-1-methylsulfanyl-2-oxoethyl]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,5S)-5-[2-[hydroxy(1-hydroxypropan-2-yl)amino]-1-methylsulfanyl-2-oxoethyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CSC(C(=O)N(O)C(C)CO)[C@@H]1C[C@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)CN1.
What is the InChIKey of (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[2-[hydroxy(1-hydroxypropan-2-yl)amino]-1-methylsulfanyl-2-oxoethyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is OKETUJGPVCJOMZ-QAYQUGPMSA-N. The full InChI is InChI=1S/C20H31N3O7S2/c1-8(7-24)23(30)19(27)17(31-4)12-5-11(6-21-12)32-16-9(2)14-13(10(3)25)18(26)22(14)15(16)20(28)29/h8-14,17,21,24-25,30H,5-7H2,1-4H3,(H,28,29)/t8?,9-,10-,11+,12+,13-,14-,17?/m1/s1.
What are the key properties of (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[2-[hydroxy(1-hydroxypropan-2-yl)amino]-1-methylsulfanyl-2-oxoethyl]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,5S)-5-[2-[hydroxy(1-hydroxypropan-2-yl)amino]-1-methylsulfanyl-2-oxoethyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 489.62 g/mol, XLogP of -0.07, 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-hydroxyethyl]-3-[(3S,5S)-5-[2-[hydroxy(1-hydroxypropan-2-yl)amino]-1-methylsulfanyl-2-oxoethyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 22874003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).