2-[(2Z,4E)-5-[2-[(1S)-1-[4-(1H-indol-3-yl)butanoylamino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoyl]oxyacetic acid

C39H39N3O6S — CID 90666463

IUPAC2-[(2Z,4E)-5-[2-[(1S)-1-[4-(1H-indol-3-yl)butanoylamino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoyl]oxyacetic acid
SMILESC/C(=C/C(C)=C/c1csc([C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)CCCc2c[nH]c3ccccc23)n1)C(=O)OCC(=O)O
InChIInChI=1S/C39H39N3O6S/c1-26(19-27(2)39(46)48-24-37(44)45)20-31-25-49-38(41-31)35(21-28-15-17-32(18-16-28)47-23-29-9-4-3-5-10-29)42-36(43)14-8-11-30-22-40-34-13-7-6-12-33(30)34/h3-7,9-10,12-13,15-20,22,25,35,40H,8,11,14,21,23-24H2,1-2H3,(H,42,43)(H,44,45)/b26-20+,27-19-/t35-/m0/s1
InChIKeyWFSUGPVDKSPJKC-FFDDMQONSA-N
MW677.82 g/mol
LogP7.60
Rot. Bonds16

About 2-[(2Z,4E)-5-[2-[(1S)-1-[4-(1H-indol-3-yl)butanoylamino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoyl]oxyacetic acid

2-[(2Z,4E)-5-[2-[(1S)-1-[4-(1H-indol-3-yl)butanoylamino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoyl]oxyacetic acid (PubChem CID 90666463) has the molecular formula C39H39N3O6S and a molecular weight of 677.82 g/mol. Its IUPAC name is 2-[(2Z,4E)-5-[2-[(1S)-1-[4-(1H-indol-3-yl)butanoylamino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoyl]oxyacetic acid.

Molecular Properties

Compound Name2-[(2Z,4E)-5-[2-[(1S)-1-[4-(1H-indol-3-yl)butanoylamino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoyl]oxyacetic acid
PubChem CID90666463
Molecular FormulaC39H39N3O6S
Molecular Weight677.82 g/mol
Exact Mass677.26
IUPAC Name2-[(2Z,4E)-5-[2-[(1S)-1-[4-(1H-indol-3-yl)butanoylamino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoyl]oxyacetic acid
SMILESC/C(=C/C(C)=C/c1csc([C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)CCCc2c[nH]c3ccccc23)n1)C(=O)OCC(=O)O
InChIInChI=1S/C39H39N3O6S/c1-26(19-27(2)39(46)48-24-37(44)45)20-31-25-49-38(41-31)35(21-28-15-17-32(18-16-28)47-23-29-9-4-3-5-10-29)42-36(43)14-8-11-30-22-40-34-13-7-6-12-33(30)34/h3-7,9-10,12-13,15-20,22,25,35,40H,8,11,14,21,23-24H2,1-2H3,(H,42,43)(H,44,45)/b26-20+,27-19-/t35-/m0/s1
InChIKeyWFSUGPVDKSPJKC-FFDDMQONSA-N
XLogP7.60
TPSA130.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.82
LogP ≤ 57.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2Z,4E)-5-[2-[(1S)-1-[4-(1H-indol-3-yl)butanoylamino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoyl]oxyacetic acid?
The IUPAC name of 2-[(2Z,4E)-5-[2-[(1S)-1-[4-(1H-indol-3-yl)butanoylamino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoyl]oxyacetic acid (CID 90666463) is 2-[(2Z,4E)-5-[2-[(1S)-1-[4-(1H-indol-3-yl)butanoylamino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoyl]oxyacetic acid.
What is the SMILES notation for 2-[(2Z,4E)-5-[2-[(1S)-1-[4-(1H-indol-3-yl)butanoylamino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoyl]oxyacetic acid?
The canonical SMILES for 2-[(2Z,4E)-5-[2-[(1S)-1-[4-(1H-indol-3-yl)butanoylamino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoyl]oxyacetic acid is C/C(=C/C(C)=C/c1csc([C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)CCCc2c[nH]c3ccccc23)n1)C(=O)OCC(=O)O.
What is the InChIKey of 2-[(2Z,4E)-5-[2-[(1S)-1-[4-(1H-indol-3-yl)butanoylamino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoyl]oxyacetic acid?
The InChIKey is WFSUGPVDKSPJKC-FFDDMQONSA-N. The full InChI is InChI=1S/C39H39N3O6S/c1-26(19-27(2)39(46)48-24-37(44)45)20-31-25-49-38(41-31)35(21-28-15-17-32(18-16-28)47-23-29-9-4-3-5-10-29)42-36(43)14-8-11-30-22-40-34-13-7-6-12-33(30)34/h3-7,9-10,12-13,15-20,22,25,35,40H,8,11,14,21,23-24H2,1-2H3,(H,42,43)(H,44,45)/b26-20+,27-19-/t35-/m0/s1.
What are the key properties of 2-[(2Z,4E)-5-[2-[(1S)-1-[4-(1H-indol-3-yl)butanoylamino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoyl]oxyacetic acid?
2-[(2Z,4E)-5-[2-[(1S)-1-[4-(1H-indol-3-yl)butanoylamino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoyl]oxyacetic acid has a molecular weight of 677.82 g/mol, XLogP of 7.60, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z,4E)-5-[2-[(1S)-1-[4-(1H-indol-3-yl)butanoylamino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoyl]oxyacetic acid is sourced from PubChem (CID 90666463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).