[(E)-[3-[acetyl(acetyloxy)amino]-1-[4-[(E)-C-[2-[acetyl(acetyloxy)amino]-2-(4-sulfanylphenyl)ethyl]-N-acetyloxycarbonimidoyl]phenyl]-3-(4-sulfanylphenyl)propylidene]amino] acetate

C36H38N4O10S2 — CID 89059499

IUPAC[(E)-[3-[acetyl(acetyloxy)amino]-1-[4-[(E)-C-[2-[acetyl(acetyloxy)amino]-2-(4-sulfanylphenyl)ethyl]-N-acetyloxycarbonimidoyl]phenyl]-3-(4-sulfanylphenyl)propylidene]amino] acetate
SMILESCC(=O)O/N=C(\CC(c1ccc(S)cc1)N(OC(C)=O)C(C)=O)c1ccc(/C(CC(c2ccc(S)cc2)N(OC(C)=O)C(C)=O)=N/OC(C)=O)cc1
InChIInChI=1S/C36H38N4O10S2/c1-21(41)39(49-25(5)45)35(29-11-15-31(51)16-12-29)19-33(37-47-23(3)43)27-7-9-28(10-8-27)34(38-48-24(4)44)20-36(30-13-17-32(52)18-14-30)40(22(2)42)50-26(6)46/h7-18,35-36,51-52H,19-20H2,1-6H3/b37-33+,38-34+
InChIKeyPEWDJIHIKKFEEX-YEQLPCBTSA-N
MW750.85 g/mol
LogP5.71
Rot. Bonds12

About [(E)-[3-[acetyl(acetyloxy)amino]-1-[4-[(E)-C-[2-[acetyl(acetyloxy)amino]-2-(4-sulfanylphenyl)ethyl]-N-acetyloxycarbonimidoyl]phenyl]-3-(4-sulfanylphenyl)propylidene]amino] acetate

[(E)-[3-[acetyl(acetyloxy)amino]-1-[4-[(E)-C-[2-[acetyl(acetyloxy)amino]-2-(4-sulfanylphenyl)ethyl]-N-acetyloxycarbonimidoyl]phenyl]-3-(4-sulfanylphenyl)propylidene]amino] acetate (PubChem CID 89059499) has the molecular formula C36H38N4O10S2 and a molecular weight of 750.85 g/mol. Its IUPAC name is [(E)-[3-[acetyl(acetyloxy)amino]-1-[4-[(E)-C-[2-[acetyl(acetyloxy)amino]-2-(4-sulfanylphenyl)ethyl]-N-acetyloxycarbonimidoyl]phenyl]-3-(4-sulfanylphenyl)propylidene]amino] acetate.

Molecular Properties

Compound Name[(E)-[3-[acetyl(acetyloxy)amino]-1-[4-[(E)-C-[2-[acetyl(acetyloxy)amino]-2-(4-sulfanylphenyl)ethyl]-N-acetyloxycarbonimidoyl]phenyl]-3-(4-sulfanylphenyl)propylidene]amino] acetate
PubChem CID89059499
Molecular FormulaC36H38N4O10S2
Molecular Weight750.85 g/mol
Exact Mass750.20
IUPAC Name[(E)-[3-[acetyl(acetyloxy)amino]-1-[4-[(E)-C-[2-[acetyl(acetyloxy)amino]-2-(4-sulfanylphenyl)ethyl]-N-acetyloxycarbonimidoyl]phenyl]-3-(4-sulfanylphenyl)propylidene]amino] acetate
SMILESCC(=O)O/N=C(\CC(c1ccc(S)cc1)N(OC(C)=O)C(C)=O)c1ccc(/C(CC(c2ccc(S)cc2)N(OC(C)=O)C(C)=O)=N/OC(C)=O)cc1
InChIInChI=1S/C36H38N4O10S2/c1-21(41)39(49-25(5)45)35(29-11-15-31(51)16-12-29)19-33(37-47-23(3)43)27-7-9-28(10-8-27)34(38-48-24(4)44)20-36(30-13-17-32(52)18-14-30)40(22(2)42)50-26(6)46/h7-18,35-36,51-52H,19-20H2,1-6H3/b37-33+,38-34+
InChIKeyPEWDJIHIKKFEEX-YEQLPCBTSA-N
XLogP5.71
TPSA170.54 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500750.85
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-[3-[acetyl(acetyloxy)amino]-1-[4-[(E)-C-[2-[acetyl(acetyloxy)amino]-2-(4-sulfanylphenyl)ethyl]-N-acetyloxycarbonimidoyl]phenyl]-3-(4-sulfanylphenyl)propylidene]amino] acetate?
The IUPAC name of [(E)-[3-[acetyl(acetyloxy)amino]-1-[4-[(E)-C-[2-[acetyl(acetyloxy)amino]-2-(4-sulfanylphenyl)ethyl]-N-acetyloxycarbonimidoyl]phenyl]-3-(4-sulfanylphenyl)propylidene]amino] acetate (CID 89059499) is [(E)-[3-[acetyl(acetyloxy)amino]-1-[4-[(E)-C-[2-[acetyl(acetyloxy)amino]-2-(4-sulfanylphenyl)ethyl]-N-acetyloxycarbonimidoyl]phenyl]-3-(4-sulfanylphenyl)propylidene]amino] acetate.
What is the SMILES notation for [(E)-[3-[acetyl(acetyloxy)amino]-1-[4-[(E)-C-[2-[acetyl(acetyloxy)amino]-2-(4-sulfanylphenyl)ethyl]-N-acetyloxycarbonimidoyl]phenyl]-3-(4-sulfanylphenyl)propylidene]amino] acetate?
The canonical SMILES for [(E)-[3-[acetyl(acetyloxy)amino]-1-[4-[(E)-C-[2-[acetyl(acetyloxy)amino]-2-(4-sulfanylphenyl)ethyl]-N-acetyloxycarbonimidoyl]phenyl]-3-(4-sulfanylphenyl)propylidene]amino] acetate is CC(=O)O/N=C(\CC(c1ccc(S)cc1)N(OC(C)=O)C(C)=O)c1ccc(/C(CC(c2ccc(S)cc2)N(OC(C)=O)C(C)=O)=N/OC(C)=O)cc1.
What is the InChIKey of [(E)-[3-[acetyl(acetyloxy)amino]-1-[4-[(E)-C-[2-[acetyl(acetyloxy)amino]-2-(4-sulfanylphenyl)ethyl]-N-acetyloxycarbonimidoyl]phenyl]-3-(4-sulfanylphenyl)propylidene]amino] acetate?
The InChIKey is PEWDJIHIKKFEEX-YEQLPCBTSA-N. The full InChI is InChI=1S/C36H38N4O10S2/c1-21(41)39(49-25(5)45)35(29-11-15-31(51)16-12-29)19-33(37-47-23(3)43)27-7-9-28(10-8-27)34(38-48-24(4)44)20-36(30-13-17-32(52)18-14-30)40(22(2)42)50-26(6)46/h7-18,35-36,51-52H,19-20H2,1-6H3/b37-33+,38-34+.
What are the key properties of [(E)-[3-[acetyl(acetyloxy)amino]-1-[4-[(E)-C-[2-[acetyl(acetyloxy)amino]-2-(4-sulfanylphenyl)ethyl]-N-acetyloxycarbonimidoyl]phenyl]-3-(4-sulfanylphenyl)propylidene]amino] acetate?
[(E)-[3-[acetyl(acetyloxy)amino]-1-[4-[(E)-C-[2-[acetyl(acetyloxy)amino]-2-(4-sulfanylphenyl)ethyl]-N-acetyloxycarbonimidoyl]phenyl]-3-(4-sulfanylphenyl)propylidene]amino] acetate has a molecular weight of 750.85 g/mol, XLogP of 5.71, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[3-[acetyl(acetyloxy)amino]-1-[4-[(E)-C-[2-[acetyl(acetyloxy)amino]-2-(4-sulfanylphenyl)ethyl]-N-acetyloxycarbonimidoyl]phenyl]-3-(4-sulfanylphenyl)propylidene]amino] acetate is sourced from PubChem (CID 89059499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).