(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[(2-methoxy-6-methylphenyl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C26H35N3O6S — CID 58062655

IUPAC(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[(2-methoxy-6-methylphenyl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCOc1cccc(C)c1CN1C[C@@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)C[C@H]1C(=O)N(C)C
InChIInChI=1S/C26H35N3O6S/c1-13-8-7-9-19(35-6)17(13)12-28-11-16(10-18(28)24(31)27(4)5)36-23-14(2)21-20(15(3)30)25(32)29(21)22(23)26(33)34/h7-9,14-16,18,20-21,30H,10-12H2,1-6H3,(H,33,34)/t14-,15-,16+,18+,20-,21-/m1/s1
InChIKeyFRDWBCFCKFVTCG-ZMVDUGFLSA-N
MW517.65 g/mol
LogP1.92
Rot. Bonds8

About (4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[(2-methoxy-6-methylphenyl)methyl]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-(dimethylcarbamoyl)-1-[(2-methoxy-6-methylphenyl)methyl]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 58062655) has the molecular formula C26H35N3O6S and a molecular weight of 517.65 g/mol. Its IUPAC name is (4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[(2-methoxy-6-methylphenyl)methyl]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-(dimethylcarbamoyl)-1-[(2-methoxy-6-methylphenyl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID58062655
Molecular FormulaC26H35N3O6S
Molecular Weight517.65 g/mol
Exact Mass517.22
IUPAC Name(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[(2-methoxy-6-methylphenyl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCOc1cccc(C)c1CN1C[C@@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)C[C@H]1C(=O)N(C)C
InChIInChI=1S/C26H35N3O6S/c1-13-8-7-9-19(35-6)17(13)12-28-11-16(10-18(28)24(31)27(4)5)36-23-14(2)21-20(15(3)30)25(32)29(21)22(23)26(33)34/h7-9,14-16,18,20-21,30H,10-12H2,1-6H3,(H,33,34)/t14-,15-,16+,18+,20-,21-/m1/s1
InChIKeyFRDWBCFCKFVTCG-ZMVDUGFLSA-N
XLogP1.92
TPSA110.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.65
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[(2-methoxy-6-methylphenyl)methyl]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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Related Compounds

(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[(2,4,6-trifluorophenyl)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 58062498
(4R,6S)-3-[(3S,5S)-1-[3-[3-[3-(3,4-dimethoxyphenyl)propyl]phenoxy]propyl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70878175
3-[5-(dimethylcarbamoyl)-1-(3-hydroxybutanoyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 123444597
(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-tritiocarbonylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 140925234
(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-(2-methylpropanoyloxymethoxycarbonyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 11620925
(4R,5S,6S)-3-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]-1-[(2,6-difluorophenyl)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 58062776
(4R,5S,6S)-3-[(3R,5R)-1-[(4-aminophenyl)methyl]-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 169433406
3-[5-[(3-carboxyphenyl)carbamoyl]-1-(pyrimidin-5-ylmethyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 76682693
(4R,5S,6S)-3-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]-1-[(2-cyanophenyl)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 58062794
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-2,2,4,4,5-pentadeuterio-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 25241333
(4R,5S,6S)-3-[(3S,5S)-1-[3-[(2R)-4-(3,4-dimethoxyphenyl)-2-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxybutoxy]propyl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 58062598
(4R,5S,6R)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-methanimidoylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxopentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 158115602

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[(2-methoxy-6-methylphenyl)methyl]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-(dimethylcarbamoyl)-1-[(2-methoxy-6-methylphenyl)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 58062655) is (4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[(2-methoxy-6-methylphenyl)methyl]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-(dimethylcarbamoyl)-1-[(2-methoxy-6-methylphenyl)methyl]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-(dimethylcarbamoyl)-1-[(2-methoxy-6-methylphenyl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is COc1cccc(C)c1CN1C[C@@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)C[C@H]1C(=O)N(C)C.
What is the InChIKey of (4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[(2-methoxy-6-methylphenyl)methyl]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 FRDWBCFCKFVTCG-ZMVDUGFLSA-N. The full InChI is InChI=1S/C26H35N3O6S/c1-13-8-7-9-19(35-6)17(13)12-28-11-16(10-18(28)24(31)27(4)5)36-23-14(2)21-20(15(3)30)25(32)29(21)22(23)26(33)34/h7-9,14-16,18,20-21,30H,10-12H2,1-6H3,(H,33,34)/t14-,15-,16+,18+,20-,21-/m1/s1.
What are the key properties of (4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[(2-methoxy-6-methylphenyl)methyl]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-(dimethylcarbamoyl)-1-[(2-methoxy-6-methylphenyl)methyl]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 517.65 g/mol, XLogP of 1.92, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[(2-methoxy-6-methylphenyl)methyl]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 58062655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).