(4Z,7Z,10Z,13Z,16Z,19Z)-N-[(2S)-1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-1-oxopropan-2-yl]docosa-4,7,10,13,16,19-hexaenamide

C38H46N4O6 — CID 70945152

About (4Z,7Z,10Z,13Z,16Z,19Z)-N-[(2S)-1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-1-oxopropan-2-yl]docosa-4,7,10,13,16,19-hexaenamide

(4Z,7Z,10Z,13Z,16Z,19Z)-N-[(2S)-1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-1-oxopropan-2-yl]docosa-4,7,10,13,16,19-hexaenamide (PubChem CID 70945152) has the molecular formula C38H46N4O6 and a molecular weight of 654.81 g/mol. Its IUPAC name is (4Z,7Z,10Z,13Z,16Z,19Z)-N-[(2S)-1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-1-oxopropan-2-yl]docosa-4,7,10,13,16,19-hexaenamide.

Molecular Properties

• Compound Name: (4Z,7Z,10Z,13Z,16Z,19Z)-N-[(2S)-1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-1-oxopropan-2-yl]docosa-4,7,10,13,16,19-hexaenamide
• PubChem CID: 70945152
• Molecular Formula: C38H46N4O6
• Molecular Weight: 654.81 g/mol
• Exact Mass: 654.34
• IUPAC Name: (4Z,7Z,10Z,13Z,16Z,19Z)-N-[(2S)-1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-1-oxopropan-2-yl]docosa-4,7,10,13,16,19-hexaenamide
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)N[C@@H](C)C(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
• InChI: InChI=1S/C38H46N4O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-32(43)39-28(2)35(45)40-30-24-22-23-29-34(30)38(48)42(37(29)47)31-26-27-33(44)41-36(31)46/h4-5,7-8,10-11,13-14,16-17,19-20,22-24,28,31H,3,6,9,12,15,18,21,25-27H2,1-2H3,(H,39,43)(H,40,45)(H,41,44,46)/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-/t28-,31?/m0/s1
• InChIKey: ZWIRAIONLINJMR-BHYBJQEOSA-N
• XLogP: 6.01
• TPSA: 141.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.81
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4Z,7Z,10Z,13Z,16Z,19Z)-N-[(2S)-1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-1-oxopropan-2-yl]docosa-4,7,10,13,16,19-hexaenamide?

The IUPAC name of (4Z,7Z,10Z,13Z,16Z,19Z)-N-[(2S)-1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-1-oxopropan-2-yl]docosa-4,7,10,13,16,19-hexaenamide (CID 70945152) is (4Z,7Z,10Z,13Z,16Z,19Z)-N-[(2S)-1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-1-oxopropan-2-yl]docosa-4,7,10,13,16,19-hexaenamide.

What is the SMILES notation for (4Z,7Z,10Z,13Z,16Z,19Z)-N-[(2S)-1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-1-oxopropan-2-yl]docosa-4,7,10,13,16,19-hexaenamide?

The canonical SMILES for (4Z,7Z,10Z,13Z,16Z,19Z)-N-[(2S)-1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-1-oxopropan-2-yl]docosa-4,7,10,13,16,19-hexaenamide is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)N[C@@H](C)C(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.

What is the InChIKey of (4Z,7Z,10Z,13Z,16Z,19Z)-N-[(2S)-1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-1-oxopropan-2-yl]docosa-4,7,10,13,16,19-hexaenamide?

The InChIKey is ZWIRAIONLINJMR-BHYBJQEOSA-N. The full InChI is InChI=1S/C38H46N4O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-32(43)39-28(2)35(45)40-30-24-22-23-29-34(30)38(48)42(37(29)47)31-26-27-33(44)41-36(31)46/h4-5,7-8,10-11,13-14,16-17,19-20,22-24,28,31H,3,6,9,12,15,18,21,25-27H2,1-2H3,(H,39,43)(H,40,45)(H,41,44,46)/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-/t28-,31?/m0/s1.

What are the key properties of (4Z,7Z,10Z,13Z,16Z,19Z)-N-[(2S)-1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-1-oxopropan-2-yl]docosa-4,7,10,13,16,19-hexaenamide?

(4Z,7Z,10Z,13Z,16Z,19Z)-N-[(2S)-1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-1-oxopropan-2-yl]docosa-4,7,10,13,16,19-hexaenamide has a molecular weight of 654.81 g/mol, XLogP of 6.01, 18 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z,7Z,10Z,13Z,16Z,19Z)-N-[(2S)-1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-1-oxopropan-2-yl]docosa-4,7,10,13,16,19-hexaenamide is sourced from PubChem (CID 70945152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).