(6R,7S)-4-[acetyl-[1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(acetyloxymethyl)-8-oxo-7-thiophen-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C27H28N2O9S2 — CID 22826423

IUPAC(6R,7S)-4-[acetyl-[1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(acetyloxymethyl)-8-oxo-7-thiophen-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCCOC(=O)C(Cc1ccc(O)cc1)N(C(C)=O)C1S[C@@H]2[C@H](c3cccs3)C(=O)N2C(C(=O)O)=C1COC(C)=O
InChIInChI=1S/C27H28N2O9S2/c1-4-37-27(36)19(12-16-7-9-17(32)10-8-16)28(14(2)30)24-18(13-38-15(3)31)22(26(34)35)29-23(33)21(25(29)40-24)20-6-5-11-39-20/h5-11,19,21,24-25,32H,4,12-13H2,1-3H3,(H,34,35)/t19?,21-,24?,25-/m1/s1
InChIKeyPBQJLHNBYFMJNV-RQJWBWOHSA-N
MW588.66 g/mol
LogP2.70
Rot. Bonds10

About (6R,7S)-4-[acetyl-[1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(acetyloxymethyl)-8-oxo-7-thiophen-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7S)-4-[acetyl-[1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(acetyloxymethyl)-8-oxo-7-thiophen-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22826423) has the molecular formula C27H28N2O9S2 and a molecular weight of 588.66 g/mol. Its IUPAC name is (6R,7S)-4-[acetyl-[1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(acetyloxymethyl)-8-oxo-7-thiophen-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R,7S)-4-[acetyl-[1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(acetyloxymethyl)-8-oxo-7-thiophen-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID22826423
Molecular FormulaC27H28N2O9S2
Molecular Weight588.66 g/mol
Exact Mass588.12
IUPAC Name(6R,7S)-4-[acetyl-[1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(acetyloxymethyl)-8-oxo-7-thiophen-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCCOC(=O)C(Cc1ccc(O)cc1)N(C(C)=O)C1S[C@@H]2[C@H](c3cccs3)C(=O)N2C(C(=O)O)=C1COC(C)=O
InChIInChI=1S/C27H28N2O9S2/c1-4-37-27(36)19(12-16-7-9-17(32)10-8-16)28(14(2)30)24-18(13-38-15(3)31)22(26(34)35)29-23(33)21(25(29)40-24)20-6-5-11-39-20/h5-11,19,21,24-25,32H,4,12-13H2,1-3H3,(H,34,35)/t19?,21-,24?,25-/m1/s1
InChIKeyPBQJLHNBYFMJNV-RQJWBWOHSA-N
XLogP2.70
TPSA150.75 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.66
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (6R,7S)-4-[acetyl-[1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(acetyloxymethyl)-8-oxo-7-thiophen-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6R,7S)-4-[acetyl-[1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(acetyloxymethyl)-8-oxo-7-thiophen-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R,7S)-4-[acetyl-[1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(acetyloxymethyl)-8-oxo-7-thiophen-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22826423) is (6R,7S)-4-[acetyl-[1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(acetyloxymethyl)-8-oxo-7-thiophen-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R,7S)-4-[acetyl-[1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(acetyloxymethyl)-8-oxo-7-thiophen-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R,7S)-4-[acetyl-[1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(acetyloxymethyl)-8-oxo-7-thiophen-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCOC(=O)C(Cc1ccc(O)cc1)N(C(C)=O)C1S[C@@H]2[C@H](c3cccs3)C(=O)N2C(C(=O)O)=C1COC(C)=O.
What is the InChIKey of (6R,7S)-4-[acetyl-[1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(acetyloxymethyl)-8-oxo-7-thiophen-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is PBQJLHNBYFMJNV-RQJWBWOHSA-N. The full InChI is InChI=1S/C27H28N2O9S2/c1-4-37-27(36)19(12-16-7-9-17(32)10-8-16)28(14(2)30)24-18(13-38-15(3)31)22(26(34)35)29-23(33)21(25(29)40-24)20-6-5-11-39-20/h5-11,19,21,24-25,32H,4,12-13H2,1-3H3,(H,34,35)/t19?,21-,24?,25-/m1/s1.
What are the key properties of (6R,7S)-4-[acetyl-[1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(acetyloxymethyl)-8-oxo-7-thiophen-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R,7S)-4-[acetyl-[1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(acetyloxymethyl)-8-oxo-7-thiophen-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 588.66 g/mol, XLogP of 2.70, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S)-4-[acetyl-[1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(acetyloxymethyl)-8-oxo-7-thiophen-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22826423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).