(5R,6S)-3-[[(5R)-2-(tert-butylsulfanylmethyl)-4,5-dihydro-1H-imidazol-5-yl]methyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C18H27N3O4S — CID 67908748

IUPAC(5R,6S)-3-[[(5R)-2-(tert-butylsulfanylmethyl)-4,5-dihydro-1H-imidazol-5-yl]methyl]-6-[(1R)-1-hydroxyethyl]-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(C[C@@H]3CN=C(CSC(C)(C)C)N3)C[C@H]12
InChIInChI=1S/C18H27N3O4S/c1-9(22)14-12-6-10(15(17(24)25)21(12)16(14)23)5-11-7-19-13(20-11)8-26-18(2,3)4/h9,11-12,14,22H,5-8H2,1-4H3,(H,19,20)(H,24,25)/t9-,11-,12-,14-/m1/s1
InChIKeyXDIVMQPFPZQCEB-XIDUGBJDSA-N
MW381.50 g/mol
LogP1.23
Rot. Bonds6

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

(5R,6S)-3-[[(5R)-2-(tert-butylsulfanylmethyl)-4,5-dihydro-1H-imidazol-5-yl]methyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 67908748) has the molecular formula C18H27N3O4S and a molecular weight of 381.50 g/mol. Its IUPAC name is (5R,6S)-3-[[(5R)-2-(tert-butylsulfanylmethyl)-4,5-dihydro-1H-imidazol-5-yl]methyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R,6S)-3-[[(5R)-2-(tert-butylsulfanylmethyl)-4,5-dihydro-1H-imidazol-5-yl]methyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID67908748
Molecular FormulaC18H27N3O4S
Molecular Weight381.50 g/mol
Exact Mass381.17
IUPAC Name(5R,6S)-3-[[(5R)-2-(tert-butylsulfanylmethyl)-4,5-dihydro-1H-imidazol-5-yl]methyl]-6-[(1R)-1-hydroxyethyl]-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(C[C@@H]3CN=C(CSC(C)(C)C)N3)C[C@H]12
InChIInChI=1S/C18H27N3O4S/c1-9(22)14-12-6-10(15(17(24)25)21(12)16(14)23)5-11-7-19-13(20-11)8-26-18(2,3)4/h9,11-12,14,22H,5-8H2,1-4H3,(H,19,20)(H,24,25)/t9-,11-,12-,14-/m1/s1
InChIKeyXDIVMQPFPZQCEB-XIDUGBJDSA-N
XLogP1.23
TPSA102.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (5R,6S)-3-[[(5R)-2-(tert-butylsulfanylmethyl)-4,5-dihydro-1H-imidazol-5-yl]methyl]-6-[(1R)-1-hydroxyethyl]-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 (5R,6S)-3-[[(5R)-2-(tert-butylsulfanylmethyl)-4,5-dihydro-1H-imidazol-5-yl]methyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R,6S)-3-[[(5R)-2-(tert-butylsulfanylmethyl)-4,5-dihydro-1H-imidazol-5-yl]methyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 67908748) is (5R,6S)-3-[[(5R)-2-(tert-butylsulfanylmethyl)-4,5-dihydro-1H-imidazol-5-yl]methyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R,6S)-3-[[(5R)-2-(tert-butylsulfanylmethyl)-4,5-dihydro-1H-imidazol-5-yl]methyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R,6S)-3-[[(5R)-2-(tert-butylsulfanylmethyl)-4,5-dihydro-1H-imidazol-5-yl]methyl]-6-[(1R)-1-hydroxyethyl]-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(C[C@@H]3CN=C(CSC(C)(C)C)N3)C[C@H]12.
What is the InChIKey of (5R,6S)-3-[[(5R)-2-(tert-butylsulfanylmethyl)-4,5-dihydro-1H-imidazol-5-yl]methyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is XDIVMQPFPZQCEB-XIDUGBJDSA-N. The full InChI is InChI=1S/C18H27N3O4S/c1-9(22)14-12-6-10(15(17(24)25)21(12)16(14)23)5-11-7-19-13(20-11)8-26-18(2,3)4/h9,11-12,14,22H,5-8H2,1-4H3,(H,19,20)(H,24,25)/t9-,11-,12-,14-/m1/s1.
What are the key properties of (5R,6S)-3-[[(5R)-2-(tert-butylsulfanylmethyl)-4,5-dihydro-1H-imidazol-5-yl]methyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6S)-3-[[(5R)-2-(tert-butylsulfanylmethyl)-4,5-dihydro-1H-imidazol-5-yl]methyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 381.50 g/mol, XLogP of 1.23, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-3-[[(5R)-2-(tert-butylsulfanylmethyl)-4,5-dihydro-1H-imidazol-5-yl]methyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 67908748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).