methyl (E)-4-[[1-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-methylpropan-2-yl]amino]-4-oxobut-2-enoate

C31H46N2O4 — CID 71509013

About methyl (E)-4-[[1-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-methylpropan-2-yl]amino]-4-oxobut-2-enoate

methyl (E)-4-[[1-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-methylpropan-2-yl]amino]-4-oxobut-2-enoate (PubChem CID 71509013) has the molecular formula C31H46N2O4 and a molecular weight of 510.72 g/mol. Its IUPAC name is methyl (E)-4-[[1-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-methylpropan-2-yl]amino]-4-oxobut-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-4-[[1-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-methylpropan-2-yl]amino]-4-oxobut-2-enoate
• PubChem CID: 71509013
• Molecular Formula: C31H46N2O4
• Molecular Weight: 510.72 g/mol
• Exact Mass: 510.35
• IUPAC Name: methyl (E)-4-[[1-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-methylpropan-2-yl]amino]-4-oxobut-2-enoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCC(C)(C)NC(=O)/C=C/C(=O)OC
• InChI: InChI=1S/C31H46N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28(34)32-27-31(2,3)33-29(35)25-26-30(36)37-4/h6-7,9-10,12-13,15-16,18-19,21-22,25-26H,5,8,11,14,17,20,23-24,27H2,1-4H3,(H,32,34)(H,33,35)/b7-6-,10-9-,13-12-,16-15-,19-18-,22-21-,26-25+
• InChIKey: RLLNVZJJBSPSLS-CETSVCOSSA-N
• XLogP: 6.20
• TPSA: 84.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 19
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.72
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[[1-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-methylpropan-2-yl]amino]-4-oxobut-2-enoate?

The IUPAC name of methyl (E)-4-[[1-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-methylpropan-2-yl]amino]-4-oxobut-2-enoate (CID 71509013) is methyl (E)-4-[[1-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-methylpropan-2-yl]amino]-4-oxobut-2-enoate.

What is the SMILES notation for methyl (E)-4-[[1-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-methylpropan-2-yl]amino]-4-oxobut-2-enoate?

The canonical SMILES for methyl (E)-4-[[1-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-methylpropan-2-yl]amino]-4-oxobut-2-enoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCC(C)(C)NC(=O)/C=C/C(=O)OC.

What is the InChIKey of methyl (E)-4-[[1-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-methylpropan-2-yl]amino]-4-oxobut-2-enoate?

The InChIKey is RLLNVZJJBSPSLS-CETSVCOSSA-N. The full InChI is InChI=1S/C31H46N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28(34)32-27-31(2,3)33-29(35)25-26-30(36)37-4/h6-7,9-10,12-13,15-16,18-19,21-22,25-26H,5,8,11,14,17,20,23-24,27H2,1-4H3,(H,32,34)(H,33,35)/b7-6-,10-9-,13-12-,16-15-,19-18-,22-21-,26-25+.

What are the key properties of methyl (E)-4-[[1-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-methylpropan-2-yl]amino]-4-oxobut-2-enoate?

methyl (E)-4-[[1-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-methylpropan-2-yl]amino]-4-oxobut-2-enoate has a molecular weight of 510.72 g/mol, XLogP of 6.20, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-4-[[1-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-methylpropan-2-yl]amino]-4-oxobut-2-enoate is sourced from PubChem (CID 71509013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).