(4S,5R,6S)-3-(8-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6-trien-5-ylsulfanylmethyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C22H26N2O4S — CID 177446952

IUPAC(4S,5R,6S)-3-(8-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6-trien-5-ylsulfanylmethyl)-6-[(1R)-1-hydroxyethyl]-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(CSC3=C4CCC5=C4N(C=C3)CCC5)[C@H](C)[C@H]12
InChIInChI=1S/C22H26N2O4S/c1-11-15(20(22(27)28)24-18(11)17(12(2)25)21(24)26)10-29-16-7-9-23-8-3-4-13-5-6-14(16)19(13)23/h7,9,11-12,17-18,25H,3-6,8,10H2,1-2H3,(H,27,28)/t11-,12+,17+,18+/m0/s1
InChIKeyLZIJBLXNTRSDCX-PCHOHSICSA-N
MW414.53 g/mol
LogP2.84
Rot. Bonds5

About (4S,5R,6S)-3-(8-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6-trien-5-ylsulfanylmethyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4S,5R,6S)-3-(8-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6-trien-5-ylsulfanylmethyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 177446952) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is (4S,5R,6S)-3-(8-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6-trien-5-ylsulfanylmethyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(4S,5R,6S)-3-(8-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6-trien-5-ylsulfanylmethyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID177446952
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC Name(4S,5R,6S)-3-(8-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6-trien-5-ylsulfanylmethyl)-6-[(1R)-1-hydroxyethyl]-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(CSC3=C4CCC5=C4N(C=C3)CCC5)[C@H](C)[C@H]12
InChIInChI=1S/C22H26N2O4S/c1-11-15(20(22(27)28)24-18(11)17(12(2)25)21(24)26)10-29-16-7-9-23-8-3-4-13-5-6-14(16)19(13)23/h7,9,11-12,17-18,25H,3-6,8,10H2,1-2H3,(H,27,28)/t11-,12+,17+,18+/m0/s1
InChIKeyLZIJBLXNTRSDCX-PCHOHSICSA-N
XLogP2.84
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4S,5R,6S)-3-(8-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6-trien-5-ylsulfanylmethyl)-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

(4S,5R)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(pyrrolidin-1-ylmethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 130434513
(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(hydroxymethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 14084577
(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(1-methylpyridin-1-ium-2-yl)sulfanylmethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 15089596
(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(phenoxymethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 175783650
(4R,5S,6S)-6-(1-hydroxyethyl)-3-(2-methoxy-2-oxoethyl)sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 138675187
6-(1-hydroxyethyl)-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 130434348
(4S)-6-(1-hydroxyethyl)-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 130434488
(4S)-3-[[(3R)-3-carbamoylpyrrolidin-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 54767854
(4S,5R,6S)-4-(cyanomethyl)-6-[(1R)-1-hydroxyethyl]-3-[(1-methylpyridin-1-ium-4-yl)sulfanylmethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 10451976
3-[[(3S)-3-(dimethylcarbamoyl)pyrrolidin-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 130434361
(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(hydroxymethyl)phenyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 73349824
(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3-methylimidazo[5,1-b][1,3]thiazol-6-ium-6-yl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 18395114

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6S)-3-(8-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6-trien-5-ylsulfanylmethyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (4S,5R,6S)-3-(8-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6-trien-5-ylsulfanylmethyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 177446952) is (4S,5R,6S)-3-(8-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6-trien-5-ylsulfanylmethyl)-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 (4S,5R,6S)-3-(8-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6-trien-5-ylsulfanylmethyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (4S,5R,6S)-3-(8-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6-trien-5-ylsulfanylmethyl)-6-[(1R)-1-hydroxyethyl]-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(CSC3=C4CCC5=C4N(C=C3)CCC5)[C@H](C)[C@H]12.
What is the InChIKey of (4S,5R,6S)-3-(8-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6-trien-5-ylsulfanylmethyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is LZIJBLXNTRSDCX-PCHOHSICSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-11-15(20(22(27)28)24-18(11)17(12(2)25)21(24)26)10-29-16-7-9-23-8-3-4-13-5-6-14(16)19(13)23/h7,9,11-12,17-18,25H,3-6,8,10H2,1-2H3,(H,27,28)/t11-,12+,17+,18+/m0/s1.
What are the key properties of (4S,5R,6S)-3-(8-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6-trien-5-ylsulfanylmethyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(4S,5R,6S)-3-(8-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6-trien-5-ylsulfanylmethyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 414.53 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6S)-3-(8-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6-trien-5-ylsulfanylmethyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 177446952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).