(6S,7S)-3-(acetyloxymethyl)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(7,8-diacetyloxy-2-methyl-4-oxochromene-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C35H31N3O16S — CID 54524108

About (6S,7S)-3-(acetyloxymethyl)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(7,8-diacetyloxy-2-methyl-4-oxochromene-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7S)-3-(acetyloxymethyl)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(7,8-diacetyloxy-2-methyl-4-oxochromene-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54524108) has the molecular formula C35H31N3O16S and a molecular weight of 781.70 g/mol. Its IUPAC name is (6S,7S)-3-(acetyloxymethyl)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(7,8-diacetyloxy-2-methyl-4-oxochromene-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7S)-3-(acetyloxymethyl)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(7,8-diacetyloxy-2-methyl-4-oxochromene-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 54524108
• Molecular Formula: C35H31N3O16S
• Molecular Weight: 781.70 g/mol
• Exact Mass: 781.14
• IUPAC Name: (6S,7S)-3-(acetyloxymethyl)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(7,8-diacetyloxy-2-methyl-4-oxochromene-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)C(NC(=O)c3c(C)oc4c(OC(C)=O)c(OC(C)=O)ccc4c3=O)c3ccc(OCC(=O)O)cc3)[C@@H]2SC1
• InChI: InChI=1S/C35H31N3O16S/c1-14-24(28(44)21-9-10-22(53-16(3)40)30(29(21)52-14)54-17(4)41)31(45)36-25(18-5-7-20(8-6-18)51-12-23(42)43)32(46)37-26-33(47)38-27(35(48)49)19(11-50-15(2)39)13-55-34(26)38/h5-10,25-26,34H,11-13H2,1-4H3,(H,36,45)(H,37,46)(H,42,43)(H,48,49)/t25?,26-,34-/m0/s1
• InChIKey: YRXHVJJTDYPIJG-QNZQCDHVSA-N
• XLogP: 1.19
• TPSA: 271.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.70
LogP ≤ 5	1.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S,7S)-3-(acetyloxymethyl)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(7,8-diacetyloxy-2-methyl-4-oxochromene-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S,7S)-3-(acetyloxymethyl)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(7,8-diacetyloxy-2-methyl-4-oxochromene-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54524108) is (6S,7S)-3-(acetyloxymethyl)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(7,8-diacetyloxy-2-methyl-4-oxochromene-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S,7S)-3-(acetyloxymethyl)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(7,8-diacetyloxy-2-methyl-4-oxochromene-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S,7S)-3-(acetyloxymethyl)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(7,8-diacetyloxy-2-methyl-4-oxochromene-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)C(NC(=O)c3c(C)oc4c(OC(C)=O)c(OC(C)=O)ccc4c3=O)c3ccc(OCC(=O)O)cc3)[C@@H]2SC1.

What is the InChIKey of (6S,7S)-3-(acetyloxymethyl)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(7,8-diacetyloxy-2-methyl-4-oxochromene-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is YRXHVJJTDYPIJG-QNZQCDHVSA-N. The full InChI is InChI=1S/C35H31N3O16S/c1-14-24(28(44)21-9-10-22(53-16(3)40)30(29(21)52-14)54-17(4)41)31(45)36-25(18-5-7-20(8-6-18)51-12-23(42)43)32(46)37-26-33(47)38-27(35(48)49)19(11-50-15(2)39)13-55-34(26)38/h5-10,25-26,34H,11-13H2,1-4H3,(H,36,45)(H,37,46)(H,42,43)(H,48,49)/t25?,26-,34-/m0/s1.

What are the key properties of (6S,7S)-3-(acetyloxymethyl)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(7,8-diacetyloxy-2-methyl-4-oxochromene-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S,7S)-3-(acetyloxymethyl)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(7,8-diacetyloxy-2-methyl-4-oxochromene-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 781.70 g/mol, XLogP of 1.19, 13 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7S)-3-(acetyloxymethyl)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(7,8-diacetyloxy-2-methyl-4-oxochromene-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54524108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).