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

C40H40N4O7S — CID 90666457

IUPAC2-[(2Z,4E)-5-[2-[(1S)-1-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoyl]oxyacetic acid
SMILESCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)c1nc(/C=C(C)/C=C(/C)C(=O)OCC(=O)O)cs1
InChIInChI=1S/C40H40N4O7S/c1-25(17-26(2)40(49)51-23-37(46)47)18-31-24-52-39(43-31)36(19-28-13-15-32(16-14-28)50-22-29-9-5-4-6-10-29)44-38(48)35(42-27(3)45)20-30-21-41-34-12-8-7-11-33(30)34/h4-18,21,24,35-36,41H,19-20,22-23H2,1-3H3,(H,42,45)(H,44,48)(H,46,47)/b25-18+,26-17-/t35-,36-/m0/s1
InChIKeyHUKAVDBFMUKEQS-SFMWDZFWSA-N
MW720.85 g/mol
LogP6.33
Rot. Bonds16

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

2-[(2Z,4E)-5-[2-[(1S)-1-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoyl]oxyacetic acid (PubChem CID 90666457) has the molecular formula C40H40N4O7S and a molecular weight of 720.85 g/mol. Its IUPAC name is 2-[(2Z,4E)-5-[2-[(1S)-1-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-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-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoyl]oxyacetic acid
PubChem CID90666457
Molecular FormulaC40H40N4O7S
Molecular Weight720.85 g/mol
Exact Mass720.26
IUPAC Name2-[(2Z,4E)-5-[2-[(1S)-1-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoyl]oxyacetic acid
SMILESCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)c1nc(/C=C(C)/C=C(/C)C(=O)OCC(=O)O)cs1
InChIInChI=1S/C40H40N4O7S/c1-25(17-26(2)40(49)51-23-37(46)47)18-31-24-52-39(43-31)36(19-28-13-15-32(16-14-28)50-22-29-9-5-4-6-10-29)44-38(48)35(42-27(3)45)20-30-21-41-34-12-8-7-11-33(30)34/h4-18,21,24,35-36,41H,19-20,22-23H2,1-3H3,(H,42,45)(H,44,48)(H,46,47)/b25-18+,26-17-/t35-,36-/m0/s1
InChIKeyHUKAVDBFMUKEQS-SFMWDZFWSA-N
XLogP6.33
TPSA159.71 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.85
LogP ≤ 56.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-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-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoyl]oxyacetic acid (CID 90666457) is 2-[(2Z,4E)-5-[2-[(1S)-1-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-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-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-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-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoyl]oxyacetic acid is CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)c1nc(/C=C(C)/C=C(/C)C(=O)OCC(=O)O)cs1.
What is the InChIKey of 2-[(2Z,4E)-5-[2-[(1S)-1-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoyl]oxyacetic acid?
The InChIKey is HUKAVDBFMUKEQS-SFMWDZFWSA-N. The full InChI is InChI=1S/C40H40N4O7S/c1-25(17-26(2)40(49)51-23-37(46)47)18-31-24-52-39(43-31)36(19-28-13-15-32(16-14-28)50-22-29-9-5-4-6-10-29)44-38(48)35(42-27(3)45)20-30-21-41-34-12-8-7-11-33(30)34/h4-18,21,24,35-36,41H,19-20,22-23H2,1-3H3,(H,42,45)(H,44,48)(H,46,47)/b25-18+,26-17-/t35-,36-/m0/s1.
What are the key properties of 2-[(2Z,4E)-5-[2-[(1S)-1-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoyl]oxyacetic acid?
2-[(2Z,4E)-5-[2-[(1S)-1-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoyl]oxyacetic acid has a molecular weight of 720.85 g/mol, XLogP of 6.33, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z,4E)-5-[2-[(1S)-1-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoyl]oxyacetic acid is sourced from PubChem (CID 90666457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).