(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[5-[2-(1H-imidazol-2-ylsulfanyl)ethyl]-2,3-dihydronaphthalen-1-yl]oxymethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C26H29N3O5S — CID 70911119

IUPAC(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[5-[2-(1H-imidazol-2-ylsulfanyl)ethyl]-2,3-dihydronaphthalen-1-yl]oxymethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(COC3=c4cccc(CCSc5ncc[nH]5)c4=CCC3)[C@H](C)[C@H]12
InChIInChI=1S/C26H29N3O5S/c1-14-19(23(25(32)33)29-22(14)21(15(2)30)24(29)31)13-34-20-8-4-6-17-16(5-3-7-18(17)20)9-12-35-26-27-10-11-28-26/h3,5-7,10-11,14-15,21-22,30H,4,8-9,12-13H2,1-2H3,(H,27,28)(H,32,33)/t14-,15+,21+,22+/m0/s1
InChIKeyUAVKRCYXIVATBN-AWIYMXTFSA-N
MW495.60 g/mol
LogP1.64
Rot. Bonds9

About (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[5-[2-(1H-imidazol-2-ylsulfanyl)ethyl]-2,3-dihydronaphthalen-1-yl]oxymethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[5-[2-(1H-imidazol-2-ylsulfanyl)ethyl]-2,3-dihydronaphthalen-1-yl]oxymethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 70911119) has the molecular formula C26H29N3O5S and a molecular weight of 495.60 g/mol. Its IUPAC name is (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[5-[2-(1H-imidazol-2-ylsulfanyl)ethyl]-2,3-dihydronaphthalen-1-yl]oxymethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[5-[2-(1H-imidazol-2-ylsulfanyl)ethyl]-2,3-dihydronaphthalen-1-yl]oxymethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID70911119
Molecular FormulaC26H29N3O5S
Molecular Weight495.60 g/mol
Exact Mass495.18
IUPAC Name(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[5-[2-(1H-imidazol-2-ylsulfanyl)ethyl]-2,3-dihydronaphthalen-1-yl]oxymethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(COC3=c4cccc(CCSc5ncc[nH]5)c4=CCC3)[C@H](C)[C@H]12
InChIInChI=1S/C26H29N3O5S/c1-14-19(23(25(32)33)29-22(14)21(15(2)30)24(29)31)13-34-20-8-4-6-17-16(5-3-7-18(17)20)9-12-35-26-27-10-11-28-26/h3,5-7,10-11,14-15,21-22,30H,4,8-9,12-13H2,1-2H3,(H,27,28)(H,32,33)/t14-,15+,21+,22+/m0/s1
InChIKeyUAVKRCYXIVATBN-AWIYMXTFSA-N
XLogP1.64
TPSA115.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[5-[2-(1H-imidazol-2-ylsulfanyl)ethyl]-2,3-dihydronaphthalen-1-yl]oxymethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[5-[2-(1H-imidazol-2-ylsulfanyl)ethyl]-2,3-dihydronaphthalen-1-yl]oxymethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[5-[2-(1H-imidazol-2-ylsulfanyl)ethyl]-2,3-dihydronaphthalen-1-yl]oxymethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 70911119) is (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[5-[2-(1H-imidazol-2-ylsulfanyl)ethyl]-2,3-dihydronaphthalen-1-yl]oxymethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[5-[2-(1H-imidazol-2-ylsulfanyl)ethyl]-2,3-dihydronaphthalen-1-yl]oxymethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[5-[2-(1H-imidazol-2-ylsulfanyl)ethyl]-2,3-dihydronaphthalen-1-yl]oxymethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(COC3=c4cccc(CCSc5ncc[nH]5)c4=CCC3)[C@H](C)[C@H]12.
What is the InChIKey of (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[5-[2-(1H-imidazol-2-ylsulfanyl)ethyl]-2,3-dihydronaphthalen-1-yl]oxymethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is UAVKRCYXIVATBN-AWIYMXTFSA-N. The full InChI is InChI=1S/C26H29N3O5S/c1-14-19(23(25(32)33)29-22(14)21(15(2)30)24(29)31)13-34-20-8-4-6-17-16(5-3-7-18(17)20)9-12-35-26-27-10-11-28-26/h3,5-7,10-11,14-15,21-22,30H,4,8-9,12-13H2,1-2H3,(H,27,28)(H,32,33)/t14-,15+,21+,22+/m0/s1.
What are the key properties of (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[5-[2-(1H-imidazol-2-ylsulfanyl)ethyl]-2,3-dihydronaphthalen-1-yl]oxymethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[5-[2-(1H-imidazol-2-ylsulfanyl)ethyl]-2,3-dihydronaphthalen-1-yl]oxymethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 495.60 g/mol, XLogP of 1.64, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[[5-[2-(1H-imidazol-2-ylsulfanyl)ethyl]-2,3-dihydronaphthalen-1-yl]oxymethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 70911119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).