(5Z,8Z,11Z,14Z,17Z)-N-[2-[2-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]ethyl-methylamino]ethyl]icosa-5,8,11,14,17-pentaenamide

C29H50N6O2 — CID 71465585

About (5Z,8Z,11Z,14Z,17Z)-N-[2-[2-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]ethyl-methylamino]ethyl]icosa-5,8,11,14,17-pentaenamide

(5Z,8Z,11Z,14Z,17Z)-N-[2-[2-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]ethyl-methylamino]ethyl]icosa-5,8,11,14,17-pentaenamide (PubChem CID 71465585) has the molecular formula C29H50N6O2 and a molecular weight of 514.76 g/mol. Its IUPAC name is (5Z,8Z,11Z,14Z,17Z)-N-[2-[2-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]ethyl-methylamino]ethyl]icosa-5,8,11,14,17-pentaenamide.

Molecular Properties

• Compound Name: (5Z,8Z,11Z,14Z,17Z)-N-[2-[2-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]ethyl-methylamino]ethyl]icosa-5,8,11,14,17-pentaenamide
• PubChem CID: 71465585
• Molecular Formula: C29H50N6O2
• Molecular Weight: 514.76 g/mol
• Exact Mass: 514.40
• IUPAC Name: (5Z,8Z,11Z,14Z,17Z)-N-[2-[2-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]ethyl-methylamino]ethyl]icosa-5,8,11,14,17-pentaenamide
• SMILES: [H]/N=C(\N)N(C)CC(=O)NCCN(C)CCNC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C29H50N6O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(36)32-22-24-34(2)25-23-33-28(37)26-35(3)29(30)31/h5-6,8-9,11-12,14-15,17-18H,4,7,10,13,16,19-26H2,1-3H3,(H3,30,31)(H,32,36)(H,33,37)/b6-5-,9-8-,12-11-,15-14-,18-17-
• InChIKey: VEGHZKNFMLHMIT-AAQCHOMXSA-N
• XLogP: 3.90
• TPSA: 114.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 21
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.76
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z,8Z,11Z,14Z,17Z)-N-[2-[2-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]ethyl-methylamino]ethyl]icosa-5,8,11,14,17-pentaenamide?

The IUPAC name of (5Z,8Z,11Z,14Z,17Z)-N-[2-[2-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]ethyl-methylamino]ethyl]icosa-5,8,11,14,17-pentaenamide (CID 71465585) is (5Z,8Z,11Z,14Z,17Z)-N-[2-[2-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]ethyl-methylamino]ethyl]icosa-5,8,11,14,17-pentaenamide.

What is the SMILES notation for (5Z,8Z,11Z,14Z,17Z)-N-[2-[2-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]ethyl-methylamino]ethyl]icosa-5,8,11,14,17-pentaenamide?

The canonical SMILES for (5Z,8Z,11Z,14Z,17Z)-N-[2-[2-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]ethyl-methylamino]ethyl]icosa-5,8,11,14,17-pentaenamide is [H]/N=C(\N)N(C)CC(=O)NCCN(C)CCNC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC.

What is the InChIKey of (5Z,8Z,11Z,14Z,17Z)-N-[2-[2-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]ethyl-methylamino]ethyl]icosa-5,8,11,14,17-pentaenamide?

The InChIKey is VEGHZKNFMLHMIT-AAQCHOMXSA-N. The full InChI is InChI=1S/C29H50N6O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(36)32-22-24-34(2)25-23-33-28(37)26-35(3)29(30)31/h5-6,8-9,11-12,14-15,17-18H,4,7,10,13,16,19-26H2,1-3H3,(H3,30,31)(H,32,36)(H,33,37)/b6-5-,9-8-,12-11-,15-14-,18-17-.

What are the key properties of (5Z,8Z,11Z,14Z,17Z)-N-[2-[2-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]ethyl-methylamino]ethyl]icosa-5,8,11,14,17-pentaenamide?

(5Z,8Z,11Z,14Z,17Z)-N-[2-[2-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]ethyl-methylamino]ethyl]icosa-5,8,11,14,17-pentaenamide has a molecular weight of 514.76 g/mol, XLogP of 3.90, 21 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z,8Z,11Z,14Z,17Z)-N-[2-[2-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]ethyl-methylamino]ethyl]icosa-5,8,11,14,17-pentaenamide is sourced from PubChem (CID 71465585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).