(6S)-7-[[6-(2-acetamidopropanoylamino)-2-oxo-1H-quinoline-3-carbonyl]-[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C33H32N6O11S — CID 70532077

IUPAC(6S)-7-[[6-(2-acetamidopropanoylamino)-2-oxo-1H-quinoline-3-carbonyl]-[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(=O)NC(C)C(=O)Nc1ccc2[nH]c(=O)c(C(=O)N(C(=O)C(N)c3ccc(O)cc3)C3C(=O)N4C(C(=O)O)=C(COC(C)=O)CS[C@@H]34)cc2c1
InChIInChI=1S/C33H32N6O11S/c1-14(35-15(2)40)27(43)36-20-6-9-23-18(10-20)11-22(28(44)37-23)29(45)38(30(46)24(34)17-4-7-21(42)8-5-17)26-31(47)39-25(33(48)49)19(12-50-16(3)41)13-51-32(26)39/h4-11,14,24,26,32,42H,12-13,34H2,1-3H3,(H,35,40)(H,36,43)(H,37,44)(H,48,49)/t14?,24?,26?,32-/m0/s1
InChIKeySJZBTFCPHCOARQ-UUYPLUJBSA-N
MW720.72 g/mol
LogP0.55
Rot. Bonds10

About (6S)-7-[[6-(2-acetamidopropanoylamino)-2-oxo-1H-quinoline-3-carbonyl]-[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-[[6-(2-acetamidopropanoylamino)-2-oxo-1H-quinoline-3-carbonyl]-[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70532077) has the molecular formula C33H32N6O11S and a molecular weight of 720.72 g/mol. Its IUPAC name is (6S)-7-[[6-(2-acetamidopropanoylamino)-2-oxo-1H-quinoline-3-carbonyl]-[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S)-7-[[6-(2-acetamidopropanoylamino)-2-oxo-1H-quinoline-3-carbonyl]-[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID70532077
Molecular FormulaC33H32N6O11S
Molecular Weight720.72 g/mol
Exact Mass720.18
IUPAC Name(6S)-7-[[6-(2-acetamidopropanoylamino)-2-oxo-1H-quinoline-3-carbonyl]-[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(=O)NC(C)C(=O)Nc1ccc2[nH]c(=O)c(C(=O)N(C(=O)C(N)c3ccc(O)cc3)C3C(=O)N4C(C(=O)O)=C(COC(C)=O)CS[C@@H]34)cc2c1
InChIInChI=1S/C33H32N6O11S/c1-14(35-15(2)40)27(43)36-20-6-9-23-18(10-20)11-22(28(44)37-23)29(45)38(30(46)24(34)17-4-7-21(42)8-5-17)26-31(47)39-25(33(48)49)19(12-50-16(3)41)13-51-32(26)39/h4-11,14,24,26,32,42H,12-13,34H2,1-3H3,(H,35,40)(H,36,43)(H,37,44)(H,48,49)/t14?,24?,26?,32-/m0/s1
InChIKeySJZBTFCPHCOARQ-UUYPLUJBSA-N
XLogP0.55
TPSA258.60 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500720.72
LogP ≤ 50.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze (6S)-7-[[6-(2-acetamidopropanoylamino)-2-oxo-1H-quinoline-3-carbonyl]-[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-(acetyloxymethyl)-8-oxo-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 (6S)-7-[[6-(2-acetamidopropanoylamino)-2-oxo-1H-quinoline-3-carbonyl]-[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6S)-7-[[6-(2-acetamidopropanoylamino)-2-oxo-1H-quinoline-3-carbonyl]-[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70532077) is (6S)-7-[[6-(2-acetamidopropanoylamino)-2-oxo-1H-quinoline-3-carbonyl]-[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S)-7-[[6-(2-acetamidopropanoylamino)-2-oxo-1H-quinoline-3-carbonyl]-[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6S)-7-[[6-(2-acetamidopropanoylamino)-2-oxo-1H-quinoline-3-carbonyl]-[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)NC(C)C(=O)Nc1ccc2[nH]c(=O)c(C(=O)N(C(=O)C(N)c3ccc(O)cc3)C3C(=O)N4C(C(=O)O)=C(COC(C)=O)CS[C@@H]34)cc2c1.
What is the InChIKey of (6S)-7-[[6-(2-acetamidopropanoylamino)-2-oxo-1H-quinoline-3-carbonyl]-[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is SJZBTFCPHCOARQ-UUYPLUJBSA-N. The full InChI is InChI=1S/C33H32N6O11S/c1-14(35-15(2)40)27(43)36-20-6-9-23-18(10-20)11-22(28(44)37-23)29(45)38(30(46)24(34)17-4-7-21(42)8-5-17)26-31(47)39-25(33(48)49)19(12-50-16(3)41)13-51-32(26)39/h4-11,14,24,26,32,42H,12-13,34H2,1-3H3,(H,35,40)(H,36,43)(H,37,44)(H,48,49)/t14?,24?,26?,32-/m0/s1.
What are the key properties of (6S)-7-[[6-(2-acetamidopropanoylamino)-2-oxo-1H-quinoline-3-carbonyl]-[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S)-7-[[6-(2-acetamidopropanoylamino)-2-oxo-1H-quinoline-3-carbonyl]-[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 720.72 g/mol, XLogP of 0.55, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-7-[[6-(2-acetamidopropanoylamino)-2-oxo-1H-quinoline-3-carbonyl]-[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70532077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).