[2-acetyloxy-3-[[2-[[2-[(2-carboxyoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)amino]-2-oxo-1-phenylethyl]carbamoyl]phenyl]carbamoyl]phenyl] acetate

C34H32N4O11S — CID 70192717

IUPAC[2-acetyloxy-3-[[2-[[2-[(2-carboxyoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)amino]-2-oxo-1-phenylethyl]carbamoyl]phenyl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)Nc2ccccc2C(=O)NC(C(=O)NC2C(=O)N3C2SC(C)(C)C3OC(=O)O)c2ccccc2)c1OC(C)=O
InChIInChI=1S/C34H32N4O11S/c1-17(39)47-23-16-10-14-21(26(23)48-18(2)40)28(42)35-22-15-9-8-13-20(22)27(41)36-24(19-11-6-5-7-12-19)29(43)37-25-30(44)38-31(25)50-34(3,4)32(38)49-33(45)46/h5-16,24-25,31-32H,1-4H3,(H,35,42)(H,36,41)(H,37,43)(H,45,46)
InChIKeyHKIWFJBCJRZLNA-UHFFFAOYSA-N
MW704.71 g/mol
LogP3.46
Rot. Bonds10

About [2-acetyloxy-3-[[2-[[2-[(2-carboxyoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)amino]-2-oxo-1-phenylethyl]carbamoyl]phenyl]carbamoyl]phenyl] acetate

[2-acetyloxy-3-[[2-[[2-[(2-carboxyoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)amino]-2-oxo-1-phenylethyl]carbamoyl]phenyl]carbamoyl]phenyl] acetate (PubChem CID 70192717) has the molecular formula C34H32N4O11S and a molecular weight of 704.71 g/mol. Its IUPAC name is [2-acetyloxy-3-[[2-[[2-[(2-carboxyoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)amino]-2-oxo-1-phenylethyl]carbamoyl]phenyl]carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-3-[[2-[[2-[(2-carboxyoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)amino]-2-oxo-1-phenylethyl]carbamoyl]phenyl]carbamoyl]phenyl] acetate
PubChem CID70192717
Molecular FormulaC34H32N4O11S
Molecular Weight704.71 g/mol
Exact Mass704.18
IUPAC Name[2-acetyloxy-3-[[2-[[2-[(2-carboxyoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)amino]-2-oxo-1-phenylethyl]carbamoyl]phenyl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)Nc2ccccc2C(=O)NC(C(=O)NC2C(=O)N3C2SC(C)(C)C3OC(=O)O)c2ccccc2)c1OC(C)=O
InChIInChI=1S/C34H32N4O11S/c1-17(39)47-23-16-10-14-21(26(23)48-18(2)40)28(42)35-22-15-9-8-13-20(22)27(41)36-24(19-11-6-5-7-12-19)29(43)37-25-30(44)38-31(25)50-34(3,4)32(38)49-33(45)46/h5-16,24-25,31-32H,1-4H3,(H,35,42)(H,36,41)(H,37,43)(H,45,46)
InChIKeyHKIWFJBCJRZLNA-UHFFFAOYSA-N
XLogP3.46
TPSA206.74 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.71
LogP ≤ 53.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [2-acetyloxy-3-[[2-[[2-[(2-carboxyoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)amino]-2-oxo-1-phenylethyl]carbamoyl]phenyl]carbamoyl]phenyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-3-[[2-[[2-[(2-carboxyoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)amino]-2-oxo-1-phenylethyl]carbamoyl]phenyl]carbamoyl]phenyl] acetate?
The IUPAC name of [2-acetyloxy-3-[[2-[[2-[(2-carboxyoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)amino]-2-oxo-1-phenylethyl]carbamoyl]phenyl]carbamoyl]phenyl] acetate (CID 70192717) is [2-acetyloxy-3-[[2-[[2-[(2-carboxyoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)amino]-2-oxo-1-phenylethyl]carbamoyl]phenyl]carbamoyl]phenyl] acetate.
What is the SMILES notation for [2-acetyloxy-3-[[2-[[2-[(2-carboxyoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)amino]-2-oxo-1-phenylethyl]carbamoyl]phenyl]carbamoyl]phenyl] acetate?
The canonical SMILES for [2-acetyloxy-3-[[2-[[2-[(2-carboxyoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)amino]-2-oxo-1-phenylethyl]carbamoyl]phenyl]carbamoyl]phenyl] acetate is CC(=O)Oc1cccc(C(=O)Nc2ccccc2C(=O)NC(C(=O)NC2C(=O)N3C2SC(C)(C)C3OC(=O)O)c2ccccc2)c1OC(C)=O.
What is the InChIKey of [2-acetyloxy-3-[[2-[[2-[(2-carboxyoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)amino]-2-oxo-1-phenylethyl]carbamoyl]phenyl]carbamoyl]phenyl] acetate?
The InChIKey is HKIWFJBCJRZLNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N4O11S/c1-17(39)47-23-16-10-14-21(26(23)48-18(2)40)28(42)35-22-15-9-8-13-20(22)27(41)36-24(19-11-6-5-7-12-19)29(43)37-25-30(44)38-31(25)50-34(3,4)32(38)49-33(45)46/h5-16,24-25,31-32H,1-4H3,(H,35,42)(H,36,41)(H,37,43)(H,45,46).
What are the key properties of [2-acetyloxy-3-[[2-[[2-[(2-carboxyoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)amino]-2-oxo-1-phenylethyl]carbamoyl]phenyl]carbamoyl]phenyl] acetate?
[2-acetyloxy-3-[[2-[[2-[(2-carboxyoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)amino]-2-oxo-1-phenylethyl]carbamoyl]phenyl]carbamoyl]phenyl] acetate has a molecular weight of 704.71 g/mol, XLogP of 3.46, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-3-[[2-[[2-[(2-carboxyoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)amino]-2-oxo-1-phenylethyl]carbamoyl]phenyl]carbamoyl]phenyl] acetate is sourced from PubChem (CID 70192717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).