N-[5-[[(4S)-2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]methyl-methylamino]pentyl]-4-[4-[C-methyl-N-[3-(pyridin-2-yldisulfanyl)propanoylamino]carbonimidoyl]phenoxy]butanamide

C66H107N5O5S2 — CID 123496144

About N-[5-[[(4S)-2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]methyl-methylamino]pentyl]-4-[4-[C-methyl-N-[3-(pyridin-2-yldisulfanyl)propanoylamino]carbonimidoyl]phenoxy]butanamide

N-[5-[[(4S)-2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]methyl-methylamino]pentyl]-4-[4-[C-methyl-N-[3-(pyridin-2-yldisulfanyl)propanoylamino]carbonimidoyl]phenoxy]butanamide (PubChem CID 123496144) has the molecular formula C66H107N5O5S2 and a molecular weight of 1114.75 g/mol. Its IUPAC name is N-[5-[[(4S)-2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]methyl-methylamino]pentyl]-4-[4-[C-methyl-N-[3-(pyridin-2-yldisulfanyl)propanoylamino]carbonimidoyl]phenoxy]butanamide.

Molecular Properties

• Compound Name: N-[5-[[(4S)-2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]methyl-methylamino]pentyl]-4-[4-[C-methyl-N-[3-(pyridin-2-yldisulfanyl)propanoylamino]carbonimidoyl]phenoxy]butanamide
• PubChem CID: 123496144
• Molecular Formula: C66H107N5O5S2
• Molecular Weight: 1114.75 g/mol
• Exact Mass: 1113.77
• IUPAC Name: N-[5-[[(4S)-2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]methyl-methylamino]pentyl]-4-[4-[C-methyl-N-[3-(pyridin-2-yldisulfanyl)propanoylamino]carbonimidoyl]phenoxy]butanamide
• SMILES: CCCCCC=CCC=CCCCCCCCCC1(CCCCCCCCC=CCC=CCCCCC)OC[C@H](CN(C)CCCCCNC(=O)CCCOc2ccc(C(C)=NNC(=O)CCSSc3ccccn3)cc2)O1
• InChI: InChI=1S/C66H107N5O5S2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-50-66(51-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)75-58-62(76-66)57-71(4)54-41-35-39-52-67-63(72)43-42-55-74-61-47-45-60(46-48-61)59(3)69-70-64(73)49-56-77-78-65-44-36-40-53-68-65/h13-16,19-22,36,40,44-48,53,62H,5-12,17-18,23-35,37-39,41-43,49-52,54-58H2,1-4H3,(H,67,72)(H,70,73)/t62-,66?/m0/s1
• InChIKey: HECLIVUDPPQKLN-SYTOKQHZSA-N
• XLogP: 17.65
• TPSA: 114.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 50
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1114.75
LogP ≤ 5	17.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[[(4S)-2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]methyl-methylamino]pentyl]-4-[4-[C-methyl-N-[3-(pyridin-2-yldisulfanyl)propanoylamino]carbonimidoyl]phenoxy]butanamide?

The IUPAC name of N-[5-[[(4S)-2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]methyl-methylamino]pentyl]-4-[4-[C-methyl-N-[3-(pyridin-2-yldisulfanyl)propanoylamino]carbonimidoyl]phenoxy]butanamide (CID 123496144) is N-[5-[[(4S)-2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]methyl-methylamino]pentyl]-4-[4-[C-methyl-N-[3-(pyridin-2-yldisulfanyl)propanoylamino]carbonimidoyl]phenoxy]butanamide.

What is the SMILES notation for N-[5-[[(4S)-2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]methyl-methylamino]pentyl]-4-[4-[C-methyl-N-[3-(pyridin-2-yldisulfanyl)propanoylamino]carbonimidoyl]phenoxy]butanamide?

The canonical SMILES for N-[5-[[(4S)-2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]methyl-methylamino]pentyl]-4-[4-[C-methyl-N-[3-(pyridin-2-yldisulfanyl)propanoylamino]carbonimidoyl]phenoxy]butanamide is CCCCCC=CCC=CCCCCCCCCC1(CCCCCCCCC=CCC=CCCCCC)OC[C@H](CN(C)CCCCCNC(=O)CCCOc2ccc(C(C)=NNC(=O)CCSSc3ccccn3)cc2)O1.

What is the InChIKey of N-[5-[[(4S)-2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]methyl-methylamino]pentyl]-4-[4-[C-methyl-N-[3-(pyridin-2-yldisulfanyl)propanoylamino]carbonimidoyl]phenoxy]butanamide?

The InChIKey is HECLIVUDPPQKLN-SYTOKQHZSA-N. The full InChI is InChI=1S/C66H107N5O5S2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-50-66(51-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)75-58-62(76-66)57-71(4)54-41-35-39-52-67-63(72)43-42-55-74-61-47-45-60(46-48-61)59(3)69-70-64(73)49-56-77-78-65-44-36-40-53-68-65/h13-16,19-22,36,40,44-48,53,62H,5-12,17-18,23-35,37-39,41-43,49-52,54-58H2,1-4H3,(H,67,72)(H,70,73)/t62-,66?/m0/s1.

What are the key properties of N-[5-[[(4S)-2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]methyl-methylamino]pentyl]-4-[4-[C-methyl-N-[3-(pyridin-2-yldisulfanyl)propanoylamino]carbonimidoyl]phenoxy]butanamide?

N-[5-[[(4S)-2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]methyl-methylamino]pentyl]-4-[4-[C-methyl-N-[3-(pyridin-2-yldisulfanyl)propanoylamino]carbonimidoyl]phenoxy]butanamide has a molecular weight of 1114.75 g/mol, XLogP of 17.65, 50 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[(4S)-2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]methyl-methylamino]pentyl]-4-[4-[C-methyl-N-[3-(pyridin-2-yldisulfanyl)propanoylamino]carbonimidoyl]phenoxy]butanamide is sourced from PubChem (CID 123496144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).