(5R,6R)-3-[2-(4-benzylpiperazin-1-yl)ethylsulfanyl]-6-[(1S)-1-hydroxypropyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C22H29N3O4S2 — CID 59980470

IUPAC(5R,6R)-3-[2-(4-benzylpiperazin-1-yl)ethylsulfanyl]-6-[(1S)-1-hydroxypropyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC[C@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(SCCN3CCN(Cc4ccccc4)CC3)S[C@H]12
InChIInChI=1S/C22H29N3O4S2/c1-2-16(26)17-19(27)25-18(21(28)29)22(31-20(17)25)30-13-12-23-8-10-24(11-9-23)14-15-6-4-3-5-7-15/h3-7,16-17,20,26H,2,8-14H2,1H3,(H,28,29)/t16-,17+,20+/m0/s1
InChIKeyGHDWZJCNYGGDPV-SQGPQFPESA-N
MW463.63 g/mol
LogP2.09
Rot. Bonds9

About (5R,6R)-3-[2-(4-benzylpiperazin-1-yl)ethylsulfanyl]-6-[(1S)-1-hydroxypropyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6R)-3-[2-(4-benzylpiperazin-1-yl)ethylsulfanyl]-6-[(1S)-1-hydroxypropyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 59980470) has the molecular formula C22H29N3O4S2 and a molecular weight of 463.63 g/mol. Its IUPAC name is (5R,6R)-3-[2-(4-benzylpiperazin-1-yl)ethylsulfanyl]-6-[(1S)-1-hydroxypropyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R,6R)-3-[2-(4-benzylpiperazin-1-yl)ethylsulfanyl]-6-[(1S)-1-hydroxypropyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID59980470
Molecular FormulaC22H29N3O4S2
Molecular Weight463.63 g/mol
Exact Mass463.16
IUPAC Name(5R,6R)-3-[2-(4-benzylpiperazin-1-yl)ethylsulfanyl]-6-[(1S)-1-hydroxypropyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC[C@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(SCCN3CCN(Cc4ccccc4)CC3)S[C@H]12
InChIInChI=1S/C22H29N3O4S2/c1-2-16(26)17-19(27)25-18(21(28)29)22(31-20(17)25)30-13-12-23-8-10-24(11-9-23)14-15-6-4-3-5-7-15/h3-7,16-17,20,26H,2,8-14H2,1H3,(H,28,29)/t16-,17+,20+/m0/s1
InChIKeyGHDWZJCNYGGDPV-SQGPQFPESA-N
XLogP2.09
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.63
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (5R,6R)-3-[2-(4-benzylpiperazin-1-yl)ethylsulfanyl]-6-[(1S)-1-hydroxypropyl]-7-oxo-4-thia-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,6R)-3-[2-(4-benzylpiperazin-1-yl)ethylsulfanyl]-6-[(1S)-1-hydroxypropyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R,6R)-3-[2-(4-benzylpiperazin-1-yl)ethylsulfanyl]-6-[(1S)-1-hydroxypropyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 59980470) is (5R,6R)-3-[2-(4-benzylpiperazin-1-yl)ethylsulfanyl]-6-[(1S)-1-hydroxypropyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R,6R)-3-[2-(4-benzylpiperazin-1-yl)ethylsulfanyl]-6-[(1S)-1-hydroxypropyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R,6R)-3-[2-(4-benzylpiperazin-1-yl)ethylsulfanyl]-6-[(1S)-1-hydroxypropyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC[C@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(SCCN3CCN(Cc4ccccc4)CC3)S[C@H]12.
What is the InChIKey of (5R,6R)-3-[2-(4-benzylpiperazin-1-yl)ethylsulfanyl]-6-[(1S)-1-hydroxypropyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is GHDWZJCNYGGDPV-SQGPQFPESA-N. The full InChI is InChI=1S/C22H29N3O4S2/c1-2-16(26)17-19(27)25-18(21(28)29)22(31-20(17)25)30-13-12-23-8-10-24(11-9-23)14-15-6-4-3-5-7-15/h3-7,16-17,20,26H,2,8-14H2,1H3,(H,28,29)/t16-,17+,20+/m0/s1.
What are the key properties of (5R,6R)-3-[2-(4-benzylpiperazin-1-yl)ethylsulfanyl]-6-[(1S)-1-hydroxypropyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6R)-3-[2-(4-benzylpiperazin-1-yl)ethylsulfanyl]-6-[(1S)-1-hydroxypropyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 463.63 g/mol, XLogP of 2.09, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-3-[2-(4-benzylpiperazin-1-yl)ethylsulfanyl]-6-[(1S)-1-hydroxypropyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 59980470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).