acetyl (7S)-7-[[(2R)-2-[[3-[[(1S)-2-[[(7R)-2-acetyloxycarbonyl-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxo-1-phenylethyl]amino]-3-oxopropanoyl]amino]-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C39H38N6O12S2 — CID 59091084

About acetyl (7S)-7-[[(2R)-2-[[3-[[(1S)-2-[[(7R)-2-acetyloxycarbonyl-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxo-1-phenylethyl]amino]-3-oxopropanoyl]amino]-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

acetyl (7S)-7-[[(2R)-2-[[3-[[(1S)-2-[[(7R)-2-acetyloxycarbonyl-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxo-1-phenylethyl]amino]-3-oxopropanoyl]amino]-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 59091084) has the molecular formula C39H38N6O12S2 and a molecular weight of 846.90 g/mol. Its IUPAC name is acetyl (7S)-7-[[(2R)-2-[[3-[[(1S)-2-[[(7R)-2-acetyloxycarbonyl-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxo-1-phenylethyl]amino]-3-oxopropanoyl]amino]-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: acetyl (7S)-7-[[(2R)-2-[[3-[[(1S)-2-[[(7R)-2-acetyloxycarbonyl-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxo-1-phenylethyl]amino]-3-oxopropanoyl]amino]-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 59091084
• Molecular Formula: C39H38N6O12S2
• Molecular Weight: 846.90 g/mol
• Exact Mass: 846.20
• IUPAC Name: acetyl (7S)-7-[[(2R)-2-[[3-[[(1S)-2-[[(7R)-2-acetyloxycarbonyl-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxo-1-phenylethyl]amino]-3-oxopropanoyl]amino]-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(=O)OC(=O)C1=C(C)CSC2[C@H](NC(=O)[C@@H](NC(=O)CC(=O)N[C@@H](C(=O)N[C@H]3C(=O)N4C(C(=O)OC(C)=O)=C(C)CSC34)c3ccccc3)c3ccccc3)C(=O)N12
• InChI: InChI=1S/C39H38N6O12S2/c1-18-16-58-36-28(34(52)44(36)30(18)38(54)56-20(3)46)42-32(50)26(22-11-7-5-8-12-22)40-24(48)15-25(49)41-27(23-13-9-6-10-14-23)33(51)43-29-35(53)45-31(39(55)57-21(4)47)19(2)17-59-37(29)45/h5-14,26-29,36-37H,15-17H2,1-4H3,(H,40,48)(H,41,49)(H,42,50)(H,43,51)/t26-,27+,28+,29-,36?,37?
• InChIKey: FNGXQHNVCBGVSU-KEIPLFFSSA-N
• XLogP: 0.62
• TPSA: 243.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.90
LogP ≤ 5	0.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetyl (7S)-7-[[(2R)-2-[[3-[[(1S)-2-[[(7R)-2-acetyloxycarbonyl-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxo-1-phenylethyl]amino]-3-oxopropanoyl]amino]-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of acetyl (7S)-7-[[(2R)-2-[[3-[[(1S)-2-[[(7R)-2-acetyloxycarbonyl-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxo-1-phenylethyl]amino]-3-oxopropanoyl]amino]-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 59091084) is acetyl (7S)-7-[[(2R)-2-[[3-[[(1S)-2-[[(7R)-2-acetyloxycarbonyl-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxo-1-phenylethyl]amino]-3-oxopropanoyl]amino]-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for acetyl (7S)-7-[[(2R)-2-[[3-[[(1S)-2-[[(7R)-2-acetyloxycarbonyl-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxo-1-phenylethyl]amino]-3-oxopropanoyl]amino]-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for acetyl (7S)-7-[[(2R)-2-[[3-[[(1S)-2-[[(7R)-2-acetyloxycarbonyl-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxo-1-phenylethyl]amino]-3-oxopropanoyl]amino]-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(=O)OC(=O)C1=C(C)CSC2[C@H](NC(=O)[C@@H](NC(=O)CC(=O)N[C@@H](C(=O)N[C@H]3C(=O)N4C(C(=O)OC(C)=O)=C(C)CSC34)c3ccccc3)c3ccccc3)C(=O)N12.

What is the InChIKey of acetyl (7S)-7-[[(2R)-2-[[3-[[(1S)-2-[[(7R)-2-acetyloxycarbonyl-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxo-1-phenylethyl]amino]-3-oxopropanoyl]amino]-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is FNGXQHNVCBGVSU-KEIPLFFSSA-N. The full InChI is InChI=1S/C39H38N6O12S2/c1-18-16-58-36-28(34(52)44(36)30(18)38(54)56-20(3)46)42-32(50)26(22-11-7-5-8-12-22)40-24(48)15-25(49)41-27(23-13-9-6-10-14-23)33(51)43-29-35(53)45-31(39(55)57-21(4)47)19(2)17-59-37(29)45/h5-14,26-29,36-37H,15-17H2,1-4H3,(H,40,48)(H,41,49)(H,42,50)(H,43,51)/t26-,27+,28+,29-,36?,37?.

What are the key properties of acetyl (7S)-7-[[(2R)-2-[[3-[[(1S)-2-[[(7R)-2-acetyloxycarbonyl-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxo-1-phenylethyl]amino]-3-oxopropanoyl]amino]-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

acetyl (7S)-7-[[(2R)-2-[[3-[[(1S)-2-[[(7R)-2-acetyloxycarbonyl-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxo-1-phenylethyl]amino]-3-oxopropanoyl]amino]-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 846.90 g/mol, XLogP of 0.62, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for acetyl (7S)-7-[[(2R)-2-[[3-[[(1S)-2-[[(7R)-2-acetyloxycarbonyl-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxo-1-phenylethyl]amino]-3-oxopropanoyl]amino]-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 59091084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).