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

C23H31N3O4S3 — CID 22881011

IUPAC(4R,5S,6S)-3-[(3S,5S)-5-[[4-(2-aminoethylsulfanyl)phenyl]sulfanylmethyl]pyrrolidin-3-yl]sulfanyl-6-(2-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@H]1C(S[C@@H]2CN[C@H](CSc3ccc(SCCN)cc3)C2)=C(C(=O)O)N2C(=O)[C@@H](CCO)[C@@H]12
InChIInChI=1S/C23H31N3O4S3/c1-13-19-18(6-8-27)22(28)26(19)20(23(29)30)21(13)33-17-10-14(25-11-17)12-32-16-4-2-15(3-5-16)31-9-7-24/h2-5,13-14,17-19,25,27H,6-12,24H2,1H3,(H,29,30)/t13-,14+,17+,18+,19-/m1/s1
InChIKeyJOHXSMVQAABIMK-QYESJMSASA-N
MW509.72 g/mol
LogP2.45
Rot. Bonds11

About (4R,5S,6S)-3-[(3S,5S)-5-[[4-(2-aminoethylsulfanyl)phenyl]sulfanylmethyl]pyrrolidin-3-yl]sulfanyl-6-(2-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4R,5S,6S)-3-[(3S,5S)-5-[[4-(2-aminoethylsulfanyl)phenyl]sulfanylmethyl]pyrrolidin-3-yl]sulfanyl-6-(2-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 22881011) has the molecular formula C23H31N3O4S3 and a molecular weight of 509.72 g/mol. Its IUPAC name is (4R,5S,6S)-3-[(3S,5S)-5-[[4-(2-aminoethylsulfanyl)phenyl]sulfanylmethyl]pyrrolidin-3-yl]sulfanyl-6-(2-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-[[4-(2-aminoethylsulfanyl)phenyl]sulfanylmethyl]pyrrolidin-3-yl]sulfanyl-6-(2-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID22881011
Molecular FormulaC23H31N3O4S3
Molecular Weight509.72 g/mol
Exact Mass509.15
IUPAC Name(4R,5S,6S)-3-[(3S,5S)-5-[[4-(2-aminoethylsulfanyl)phenyl]sulfanylmethyl]pyrrolidin-3-yl]sulfanyl-6-(2-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@H]1C(S[C@@H]2CN[C@H](CSc3ccc(SCCN)cc3)C2)=C(C(=O)O)N2C(=O)[C@@H](CCO)[C@@H]12
InChIInChI=1S/C23H31N3O4S3/c1-13-19-18(6-8-27)22(28)26(19)20(23(29)30)21(13)33-17-10-14(25-11-17)12-32-16-4-2-15(3-5-16)31-9-7-24/h2-5,13-14,17-19,25,27H,6-12,24H2,1H3,(H,29,30)/t13-,14+,17+,18+,19-/m1/s1
InChIKeyJOHXSMVQAABIMK-QYESJMSASA-N
XLogP2.45
TPSA115.89 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.72
LogP ≤ 52.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (4R,5S,6S)-3-[(3S,5S)-5-[[4-(2-aminoethylsulfanyl)phenyl]sulfanylmethyl]pyrrolidin-3-yl]sulfanyl-6-(2-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)-6-(2-hydroxyethyl)-4-methyl-7-oxo-3-[(3S,5S)-5-(1H-1,2,4-triazol-5-yl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67867066
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-(pyridin-3-ylsulfanylmethyl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 10503030
(4S,5S,6S)-3-(2-aminoethoxymethylsulfanyl)-6-(2-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70003865
(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-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
(4R,5S,6S)-3-[[(2-aminoacetyl)amino]methylsulfanyl]-6-(2-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70001793
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S)-5-[(1-methylpyridin-1-ium-4-yl)methyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 10840291
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3R)-5-[(1-methylpyridin-1-ium-4-yl)methyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid chloride
CID 10647351
(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]-3-[(3S,5S)-5-[[3-(2-hydroxyethylamino)-3-oxopropyl]sulfanylmethyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 154423353
(4R,5S,6S)-6-(2-hydroxyethyl)-4-methyl-7-oxo-3-[[(5R)-2-pyridin-2-yl-1,4,5,6-tetrahydropyrimidin-5-yl]sulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67729651
(4R,5S,6S)-3-[[(6R)-2-amino-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b][1,3]thiazin-6-yl]sulfanyl]-6-(2-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67702484

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-3-[(3S,5S)-5-[[4-(2-aminoethylsulfanyl)phenyl]sulfanylmethyl]pyrrolidin-3-yl]sulfanyl-6-(2-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-[[4-(2-aminoethylsulfanyl)phenyl]sulfanylmethyl]pyrrolidin-3-yl]sulfanyl-6-(2-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 22881011) is (4R,5S,6S)-3-[(3S,5S)-5-[[4-(2-aminoethylsulfanyl)phenyl]sulfanylmethyl]pyrrolidin-3-yl]sulfanyl-6-(2-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-[[4-(2-aminoethylsulfanyl)phenyl]sulfanylmethyl]pyrrolidin-3-yl]sulfanyl-6-(2-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-[[4-(2-aminoethylsulfanyl)phenyl]sulfanylmethyl]pyrrolidin-3-yl]sulfanyl-6-(2-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@H]1C(S[C@@H]2CN[C@H](CSc3ccc(SCCN)cc3)C2)=C(C(=O)O)N2C(=O)[C@@H](CCO)[C@@H]12.
What is the InChIKey of (4R,5S,6S)-3-[(3S,5S)-5-[[4-(2-aminoethylsulfanyl)phenyl]sulfanylmethyl]pyrrolidin-3-yl]sulfanyl-6-(2-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is JOHXSMVQAABIMK-QYESJMSASA-N. The full InChI is InChI=1S/C23H31N3O4S3/c1-13-19-18(6-8-27)22(28)26(19)20(23(29)30)21(13)33-17-10-14(25-11-17)12-32-16-4-2-15(3-5-16)31-9-7-24/h2-5,13-14,17-19,25,27H,6-12,24H2,1H3,(H,29,30)/t13-,14+,17+,18+,19-/m1/s1.
What are the key properties of (4R,5S,6S)-3-[(3S,5S)-5-[[4-(2-aminoethylsulfanyl)phenyl]sulfanylmethyl]pyrrolidin-3-yl]sulfanyl-6-(2-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(4R,5S,6S)-3-[(3S,5S)-5-[[4-(2-aminoethylsulfanyl)phenyl]sulfanylmethyl]pyrrolidin-3-yl]sulfanyl-6-(2-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 509.72 g/mol, XLogP of 2.45, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S)-3-[(3S,5S)-5-[[4-(2-aminoethylsulfanyl)phenyl]sulfanylmethyl]pyrrolidin-3-yl]sulfanyl-6-(2-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 22881011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).