ethyl 2-acetamido-3-[2-acetamido-3-[2-[3-[(2E,3Z)-2-ethylidenehexa-3,5-dienoyl]phenyl]propanoylsulfanyl]propanoyl]sulfanylpropanoate

C29H35N2O7S2+ — CID 91361183

IUPACethyl 2-acetamido-3-[2-acetamido-3-[2-[3-[(2E,3Z)-2-ethylidenehexa-3,5-dienoyl]phenyl]propanoylsulfanyl]propanoyl]sulfanylpropanoate
SMILESC=[C+]/C=C\C(=C/C)C(=O)c1cccc(C(C)C(=O)SCC(NC(C)=O)C(=O)SCC(NC(C)=O)C(=O)OCC)c1
InChIInChI=1S/C29H34N2O7S2/c1-7-10-12-21(8-2)26(34)23-14-11-13-22(15-23)18(4)28(36)39-17-25(31-20(6)33)29(37)40-16-24(30-19(5)32)27(35)38-9-3/h8,10-15,18,24-25H,1,9,16-17H2,2-6H3,(H-,30,31,32,33)/p+1/b12-10-,21-8+
InChIKeyRDCVJNJHVGZGGA-ZXKLSGACSA-O
MW587.74 g/mol
LogP3.56
Rot. Bonds15

About ethyl 2-acetamido-3-[2-acetamido-3-[2-[3-[(2E,3Z)-2-ethylidenehexa-3,5-dienoyl]phenyl]propanoylsulfanyl]propanoyl]sulfanylpropanoate

ethyl 2-acetamido-3-[2-acetamido-3-[2-[3-[(2E,3Z)-2-ethylidenehexa-3,5-dienoyl]phenyl]propanoylsulfanyl]propanoyl]sulfanylpropanoate (PubChem CID 91361183) has the molecular formula C29H35N2O7S2+ and a molecular weight of 587.74 g/mol. Its IUPAC name is ethyl 2-acetamido-3-[2-acetamido-3-[2-[3-[(2E,3Z)-2-ethylidenehexa-3,5-dienoyl]phenyl]propanoylsulfanyl]propanoyl]sulfanylpropanoate.

Molecular Properties

Compound Nameethyl 2-acetamido-3-[2-acetamido-3-[2-[3-[(2E,3Z)-2-ethylidenehexa-3,5-dienoyl]phenyl]propanoylsulfanyl]propanoyl]sulfanylpropanoate
PubChem CID91361183
Molecular FormulaC29H35N2O7S2+
Molecular Weight587.74 g/mol
Exact Mass587.19
IUPAC Nameethyl 2-acetamido-3-[2-acetamido-3-[2-[3-[(2E,3Z)-2-ethylidenehexa-3,5-dienoyl]phenyl]propanoylsulfanyl]propanoyl]sulfanylpropanoate
SMILESC=[C+]/C=C\C(=C/C)C(=O)c1cccc(C(C)C(=O)SCC(NC(C)=O)C(=O)SCC(NC(C)=O)C(=O)OCC)c1
InChIInChI=1S/C29H34N2O7S2/c1-7-10-12-21(8-2)26(34)23-14-11-13-22(15-23)18(4)28(36)39-17-25(31-20(6)33)29(37)40-16-24(30-19(5)32)27(35)38-9-3/h8,10-15,18,24-25H,1,9,16-17H2,2-6H3,(H-,30,31,32,33)/p+1/b12-10-,21-8+
InChIKeyRDCVJNJHVGZGGA-ZXKLSGACSA-O
XLogP3.56
TPSA135.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.74
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze ethyl 2-acetamido-3-[2-acetamido-3-[2-[3-[(2E,3Z)-2-ethylidenehexa-3,5-dienoyl]phenyl]propanoylsulfanyl]propanoyl]sulfanylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetamido-3-[2-acetamido-3-[2-[3-[(2E,3Z)-2-ethylidenehexa-3,5-dienoyl]phenyl]propanoylsulfanyl]propanoyl]sulfanylpropanoate?
The IUPAC name of ethyl 2-acetamido-3-[2-acetamido-3-[2-[3-[(2E,3Z)-2-ethylidenehexa-3,5-dienoyl]phenyl]propanoylsulfanyl]propanoyl]sulfanylpropanoate (CID 91361183) is ethyl 2-acetamido-3-[2-acetamido-3-[2-[3-[(2E,3Z)-2-ethylidenehexa-3,5-dienoyl]phenyl]propanoylsulfanyl]propanoyl]sulfanylpropanoate.
What is the SMILES notation for ethyl 2-acetamido-3-[2-acetamido-3-[2-[3-[(2E,3Z)-2-ethylidenehexa-3,5-dienoyl]phenyl]propanoylsulfanyl]propanoyl]sulfanylpropanoate?
The canonical SMILES for ethyl 2-acetamido-3-[2-acetamido-3-[2-[3-[(2E,3Z)-2-ethylidenehexa-3,5-dienoyl]phenyl]propanoylsulfanyl]propanoyl]sulfanylpropanoate is C=[C+]/C=C\C(=C/C)C(=O)c1cccc(C(C)C(=O)SCC(NC(C)=O)C(=O)SCC(NC(C)=O)C(=O)OCC)c1.
What is the InChIKey of ethyl 2-acetamido-3-[2-acetamido-3-[2-[3-[(2E,3Z)-2-ethylidenehexa-3,5-dienoyl]phenyl]propanoylsulfanyl]propanoyl]sulfanylpropanoate?
The InChIKey is RDCVJNJHVGZGGA-ZXKLSGACSA-O. The full InChI is InChI=1S/C29H34N2O7S2/c1-7-10-12-21(8-2)26(34)23-14-11-13-22(15-23)18(4)28(36)39-17-25(31-20(6)33)29(37)40-16-24(30-19(5)32)27(35)38-9-3/h8,10-15,18,24-25H,1,9,16-17H2,2-6H3,(H-,30,31,32,33)/p+1/b12-10-,21-8+.
What are the key properties of ethyl 2-acetamido-3-[2-acetamido-3-[2-[3-[(2E,3Z)-2-ethylidenehexa-3,5-dienoyl]phenyl]propanoylsulfanyl]propanoyl]sulfanylpropanoate?
ethyl 2-acetamido-3-[2-acetamido-3-[2-[3-[(2E,3Z)-2-ethylidenehexa-3,5-dienoyl]phenyl]propanoylsulfanyl]propanoyl]sulfanylpropanoate has a molecular weight of 587.74 g/mol, XLogP of 3.56, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetamido-3-[2-acetamido-3-[2-[3-[(2E,3Z)-2-ethylidenehexa-3,5-dienoyl]phenyl]propanoylsulfanyl]propanoyl]sulfanylpropanoate is sourced from PubChem (CID 91361183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).