acetyl (2R,6S)-6-[[(2R)-2-[[3-[[(1S)-2-[[(2S,6R)-2-acetyloxycarbonyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-1-(4-acetyloxyphenyl)-2-oxoethyl]amino]-3-oxopropanoyl]amino]-2-(4-acetyloxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C43H46N6O16S2 — CID 58947036

About acetyl (2R,6S)-6-[[(2R)-2-[[3-[[(1S)-2-[[(2S,6R)-2-acetyloxycarbonyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-1-(4-acetyloxyphenyl)-2-oxoethyl]amino]-3-oxopropanoyl]amino]-2-(4-acetyloxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

acetyl (2R,6S)-6-[[(2R)-2-[[3-[[(1S)-2-[[(2S,6R)-2-acetyloxycarbonyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-1-(4-acetyloxyphenyl)-2-oxoethyl]amino]-3-oxopropanoyl]amino]-2-(4-acetyloxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 58947036) has the molecular formula C43H46N6O16S2 and a molecular weight of 967.00 g/mol. Its IUPAC name is acetyl (2R,6S)-6-[[(2R)-2-[[3-[[(1S)-2-[[(2S,6R)-2-acetyloxycarbonyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-1-(4-acetyloxyphenyl)-2-oxoethyl]amino]-3-oxopropanoyl]amino]-2-(4-acetyloxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: acetyl (2R,6S)-6-[[(2R)-2-[[3-[[(1S)-2-[[(2S,6R)-2-acetyloxycarbonyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-1-(4-acetyloxyphenyl)-2-oxoethyl]amino]-3-oxopropanoyl]amino]-2-(4-acetyloxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 58947036
• Molecular Formula: C43H46N6O16S2
• Molecular Weight: 967.00 g/mol
• Exact Mass: 966.24
• IUPAC Name: acetyl (2R,6S)-6-[[(2R)-2-[[3-[[(1S)-2-[[(2S,6R)-2-acetyloxycarbonyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-1-(4-acetyloxyphenyl)-2-oxoethyl]amino]-3-oxopropanoyl]amino]-2-(4-acetyloxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: CC(=O)OC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(=O)N[C@@H](C(=O)N[C@H]3C(=O)N4C3SC(C)(C)[C@H]4C(=O)OC(C)=O)c3ccc(OC(C)=O)cc3)c3ccc(OC(C)=O)cc3)C2SC1(C)C
• InChI: InChI=1S/C43H46N6O16S2/c1-18(50)62-24-13-9-22(10-14-24)28(34(56)46-30-36(58)48-32(40(60)64-20(3)52)42(5,6)66-38(30)48)44-26(54)17-27(55)45-29(23-11-15-25(16-12-23)63-19(2)51)35(57)47-31-37(59)49-33(41(61)65-21(4)53)43(7,8)67-39(31)49/h9-16,28-33,38-39H,17H2,1-8H3,(H,44,54)(H,45,55)(H,46,56)(H,47,57)/t28-,29+,30+,31-,32-,33+,38?,39?
• InChIKey: ZXFXLKPXWWWJAU-ZBDXVWTHSA-N
• XLogP: 0.22
• TPSA: 296.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	967.00
LogP ≤ 5	0.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetyl (2R,6S)-6-[[(2R)-2-[[3-[[(1S)-2-[[(2S,6R)-2-acetyloxycarbonyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-1-(4-acetyloxyphenyl)-2-oxoethyl]amino]-3-oxopropanoyl]amino]-2-(4-acetyloxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of acetyl (2R,6S)-6-[[(2R)-2-[[3-[[(1S)-2-[[(2S,6R)-2-acetyloxycarbonyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-1-(4-acetyloxyphenyl)-2-oxoethyl]amino]-3-oxopropanoyl]amino]-2-(4-acetyloxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 58947036) is acetyl (2R,6S)-6-[[(2R)-2-[[3-[[(1S)-2-[[(2S,6R)-2-acetyloxycarbonyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-1-(4-acetyloxyphenyl)-2-oxoethyl]amino]-3-oxopropanoyl]amino]-2-(4-acetyloxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for acetyl (2R,6S)-6-[[(2R)-2-[[3-[[(1S)-2-[[(2S,6R)-2-acetyloxycarbonyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-1-(4-acetyloxyphenyl)-2-oxoethyl]amino]-3-oxopropanoyl]amino]-2-(4-acetyloxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for acetyl (2R,6S)-6-[[(2R)-2-[[3-[[(1S)-2-[[(2S,6R)-2-acetyloxycarbonyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-1-(4-acetyloxyphenyl)-2-oxoethyl]amino]-3-oxopropanoyl]amino]-2-(4-acetyloxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC(=O)OC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(=O)N[C@@H](C(=O)N[C@H]3C(=O)N4C3SC(C)(C)[C@H]4C(=O)OC(C)=O)c3ccc(OC(C)=O)cc3)c3ccc(OC(C)=O)cc3)C2SC1(C)C.

What is the InChIKey of acetyl (2R,6S)-6-[[(2R)-2-[[3-[[(1S)-2-[[(2S,6R)-2-acetyloxycarbonyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-1-(4-acetyloxyphenyl)-2-oxoethyl]amino]-3-oxopropanoyl]amino]-2-(4-acetyloxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is ZXFXLKPXWWWJAU-ZBDXVWTHSA-N. The full InChI is InChI=1S/C43H46N6O16S2/c1-18(50)62-24-13-9-22(10-14-24)28(34(56)46-30-36(58)48-32(40(60)64-20(3)52)42(5,6)66-38(30)48)44-26(54)17-27(55)45-29(23-11-15-25(16-12-23)63-19(2)51)35(57)47-31-37(59)49-33(41(61)65-21(4)53)43(7,8)67-39(31)49/h9-16,28-33,38-39H,17H2,1-8H3,(H,44,54)(H,45,55)(H,46,56)(H,47,57)/t28-,29+,30+,31-,32-,33+,38?,39?.

What are the key properties of acetyl (2R,6S)-6-[[(2R)-2-[[3-[[(1S)-2-[[(2S,6R)-2-acetyloxycarbonyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-1-(4-acetyloxyphenyl)-2-oxoethyl]amino]-3-oxopropanoyl]amino]-2-(4-acetyloxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

acetyl (2R,6S)-6-[[(2R)-2-[[3-[[(1S)-2-[[(2S,6R)-2-acetyloxycarbonyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-1-(4-acetyloxyphenyl)-2-oxoethyl]amino]-3-oxopropanoyl]amino]-2-(4-acetyloxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 967.00 g/mol, XLogP of 0.22, 14 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for acetyl (2R,6S)-6-[[(2R)-2-[[3-[[(1S)-2-[[(2S,6R)-2-acetyloxycarbonyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-1-(4-acetyloxyphenyl)-2-oxoethyl]amino]-3-oxopropanoyl]amino]-2-(4-acetyloxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 58947036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).