(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

C19H29N3O5S2 — CID 22873964

IUPAC(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
SMILESCSC(C(=O)N(C)C)[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/C19H29N3O5S2/c1-8-13-12(9(2)23)17(24)22(13)14(19(26)27)15(8)29-10-6-11(20-7-10)16(28-5)18(25)21(3)4/h8-13,16,20,23H,6-7H2,1-5H3,(H,26,27)/t8-,9-,10+,11+,12-,13-,16?/m1/s1
InChIKeyFEEAKNQDHPNSGA-OECMCAICSA-N
MW443.59 g/mol
LogP0.42
Rot. Bonds7

About (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

(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 (PubChem CID 22873964) has the molecular formula C19H29N3O5S2 and a molecular weight of 443.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID22873964
Molecular FormulaC19H29N3O5S2
Molecular Weight443.59 g/mol
Exact Mass443.15
IUPAC Name(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
SMILESCSC(C(=O)N(C)C)[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/C19H29N3O5S2/c1-8-13-12(9(2)23)17(24)22(13)14(19(26)27)15(8)29-10-6-11(20-7-10)16(28-5)18(25)21(3)4/h8-13,16,20,23H,6-7H2,1-5H3,(H,26,27)/t8-,9-,10+,11+,12-,13-,16?/m1/s1
InChIKeyFEEAKNQDHPNSGA-OECMCAICSA-N
XLogP0.42
TPSA110.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(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
(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-[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
(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-(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
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
3-[5-(dimethylaminooxycarbonyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 141431633
(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,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)-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)-6-(1-hydroxyethyl)-3-[(5S)-5-[hydroxy(piperidin-3-yl)methyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 54118365

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CSC(C(=O)N(C)C)[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)-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?
The InChIKey is FEEAKNQDHPNSGA-OECMCAICSA-N. The full InChI is InChI=1S/C19H29N3O5S2/c1-8-13-12(9(2)23)17(24)22(13)14(19(26)27)15(8)29-10-6-11(20-7-10)16(28-5)18(25)21(3)4/h8-13,16,20,23H,6-7H2,1-5H3,(H,26,27)/t8-,9-,10+,11+,12-,13-,16?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 443.59 g/mol, XLogP of 0.42, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 22873964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).