(4R,5S,6S)-3-[2-[1-(4-carboxybutyl)triazol-4-yl]ethylsulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

About (4R,5S,6S)-3-[2-[1-(4-carboxybutyl)triazol-4-yl]ethylsulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4R,5S,6S)-3-[2-[1-(4-carboxybutyl)triazol-4-yl]ethylsulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 127045922) has the molecular formula C19H26N4O6S and a molecular weight of 438.51 g/mol. Its IUPAC name is (4R,5S,6S)-3-[2-[1-(4-carboxybutyl)triazol-4-yl]ethylsulfanyl]-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-[2-[1-(4-carboxybutyl)triazol-4-yl]ethylsulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID	127045922
Molecular Formula	C19H26N4O6S
Molecular Weight	438.51 g/mol
Exact Mass	438.16
IUPAC Name	(4R,5S,6S)-3-[2-[1-(4-carboxybutyl)triazol-4-yl]ethylsulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILES	C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCc3cn(CCCCC(=O)O)nn3)[C@H](C)[C@H]12
InChI	InChI=1S/C19H26N4O6S/c1-10-15-14(11(2)24)18(27)23(15)16(19(28)29)17(10)30-8-6-12-9-22(21-20-12)7-4-3-5-13(25)26/h9-11,14-15,24H,3-8H2,1-2H3,(H,25,26)(H,28,29)/t10-,11-,14-,15-/m1/s1
InChIKey	MWUDCBTXQUGZCK-YIKOMLBNSA-N
XLogP	0.96
TPSA	145.85 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	11
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.51
LogP ≤ 5	0.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-3-[2-[1-(4-carboxybutyl)triazol-4-yl]ethylsulfanyl]-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-[2-[1-(4-carboxybutyl)triazol-4-yl]ethylsulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 127045922) is (4R,5S,6S)-3-[2-[1-(4-carboxybutyl)triazol-4-yl]ethylsulfanyl]-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-[2-[1-(4-carboxybutyl)triazol-4-yl]ethylsulfanyl]-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-[2-[1-(4-carboxybutyl)triazol-4-yl]ethylsulfanyl]-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(SCCc3cn(CCCCC(=O)O)nn3)[C@H](C)[C@H]12.

What is the InChIKey of (4R,5S,6S)-3-[2-[1-(4-carboxybutyl)triazol-4-yl]ethylsulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is MWUDCBTXQUGZCK-YIKOMLBNSA-N. The full InChI is InChI=1S/C19H26N4O6S/c1-10-15-14(11(2)24)18(27)23(15)16(19(28)29)17(10)30-8-6-12-9-22(21-20-12)7-4-3-5-13(25)26/h9-11,14-15,24H,3-8H2,1-2H3,(H,25,26)(H,28,29)/t10-,11-,14-,15-/m1/s1.

What are the key properties of (4R,5S,6S)-3-[2-[1-(4-carboxybutyl)triazol-4-yl]ethylsulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

(4R,5S,6S)-3-[2-[1-(4-carboxybutyl)triazol-4-yl]ethylsulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 438.51 g/mol, XLogP of 0.96, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6S)-3-[2-[1-(4-carboxybutyl)triazol-4-yl]ethylsulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 127045922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).