12-[[2-[2,6-bis[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]amino]hexanoylamino]-6-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-N-[5-(hydroxymethyl)-6-[hydroxy(propan-2-yl)phosphinothioyl]oxyhexyl]dodecanamide

C61H119N6O21PS — CID 148683335

About 12-[[2-[2,6-bis[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]amino]hexanoylamino]-6-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-N-[5-(hydroxymethyl)-6-[hydroxy(propan-2-yl)phosphinothioyl]oxyhexyl]dodecanamide

12-[[2-[2,6-bis[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]amino]hexanoylamino]-6-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-N-[5-(hydroxymethyl)-6-[hydroxy(propan-2-yl)phosphinothioyl]oxyhexyl]dodecanamide (PubChem CID 148683335) has the molecular formula C61H119N6O21PS and a molecular weight of 1335.68 g/mol. Its IUPAC name is 12-[[2-[2,6-bis[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]amino]hexanoylamino]-6-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-N-[5-(hydroxymethyl)-6-[hydroxy(propan-2-yl)phosphinothioyl]oxyhexyl]dodecanamide.

Molecular Properties

• Compound Name: 12-[[2-[2,6-bis[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]amino]hexanoylamino]-6-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-N-[5-(hydroxymethyl)-6-[hydroxy(propan-2-yl)phosphinothioyl]oxyhexyl]dodecanamide
• PubChem CID: 148683335
• Molecular Formula: C61H119N6O21PS
• Molecular Weight: 1335.68 g/mol
• Exact Mass: 1334.79
• IUPAC Name: 12-[[2-[2,6-bis[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]amino]hexanoylamino]-6-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-N-[5-(hydroxymethyl)-6-[hydroxy(propan-2-yl)phosphinothioyl]oxyhexyl]dodecanamide
• SMILES: COCCOCCOCCOCC(=O)NCCCCC(NC(=O)COCCOCCOCCOC)C(=O)NC(CCCCNC(=O)COCCOCCOCCOC)C(=O)NCCCCCCCCCCCC(=O)NCCCCC(CO)COP(O)(=S)C(C)C
• InChI: InChI=1S/C61H119N6O21PS/c1-52(2)89(75,90)88-48-53(47-68)21-14-18-25-62-56(69)24-13-11-9-7-6-8-10-12-17-28-65-60(73)54(22-15-19-26-63-57(70)49-85-44-41-82-38-35-79-32-29-76-3)67-61(74)55(66-59(72)51-87-46-43-84-40-37-81-34-31-78-5)23-16-20-27-64-58(71)50-86-45-42-83-39-36-80-33-30-77-4/h52-55,68H,6-51H2,1-5H3,(H,62,69)(H,63,70)(H,64,71)(H,65,73)(H,66,72)(H,67,74)(H,75,90)
• InChIKey: NSAXABBKUBWVQO-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 335.05 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 21
• Rotatable Bonds: 69
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1335.68
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12-[[2-[2,6-bis[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]amino]hexanoylamino]-6-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-N-[5-(hydroxymethyl)-6-[hydroxy(propan-2-yl)phosphinothioyl]oxyhexyl]dodecanamide?

The IUPAC name of 12-[[2-[2,6-bis[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]amino]hexanoylamino]-6-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-N-[5-(hydroxymethyl)-6-[hydroxy(propan-2-yl)phosphinothioyl]oxyhexyl]dodecanamide (CID 148683335) is 12-[[2-[2,6-bis[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]amino]hexanoylamino]-6-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-N-[5-(hydroxymethyl)-6-[hydroxy(propan-2-yl)phosphinothioyl]oxyhexyl]dodecanamide.

What is the SMILES notation for 12-[[2-[2,6-bis[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]amino]hexanoylamino]-6-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-N-[5-(hydroxymethyl)-6-[hydroxy(propan-2-yl)phosphinothioyl]oxyhexyl]dodecanamide?

The canonical SMILES for 12-[[2-[2,6-bis[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]amino]hexanoylamino]-6-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-N-[5-(hydroxymethyl)-6-[hydroxy(propan-2-yl)phosphinothioyl]oxyhexyl]dodecanamide is COCCOCCOCCOCC(=O)NCCCCC(NC(=O)COCCOCCOCCOC)C(=O)NC(CCCCNC(=O)COCCOCCOCCOC)C(=O)NCCCCCCCCCCCC(=O)NCCCCC(CO)COP(O)(=S)C(C)C.

What is the InChIKey of 12-[[2-[2,6-bis[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]amino]hexanoylamino]-6-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-N-[5-(hydroxymethyl)-6-[hydroxy(propan-2-yl)phosphinothioyl]oxyhexyl]dodecanamide?

The InChIKey is NSAXABBKUBWVQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H119N6O21PS/c1-52(2)89(75,90)88-48-53(47-68)21-14-18-25-62-56(69)24-13-11-9-7-6-8-10-12-17-28-65-60(73)54(22-15-19-26-63-57(70)49-85-44-41-82-38-35-79-32-29-76-3)67-61(74)55(66-59(72)51-87-46-43-84-40-37-81-34-31-78-5)23-16-20-27-64-58(71)50-86-45-42-83-39-36-80-33-30-77-4/h52-55,68H,6-51H2,1-5H3,(H,62,69)(H,63,70)(H,64,71)(H,65,73)(H,66,72)(H,67,74)(H,75,90).

What are the key properties of 12-[[2-[2,6-bis[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]amino]hexanoylamino]-6-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-N-[5-(hydroxymethyl)-6-[hydroxy(propan-2-yl)phosphinothioyl]oxyhexyl]dodecanamide?

12-[[2-[2,6-bis[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]amino]hexanoylamino]-6-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-N-[5-(hydroxymethyl)-6-[hydroxy(propan-2-yl)phosphinothioyl]oxyhexyl]dodecanamide has a molecular weight of 1335.68 g/mol, XLogP of 3.26, 69 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[[2-[2,6-bis[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]amino]hexanoylamino]-6-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-N-[5-(hydroxymethyl)-6-[hydroxy(propan-2-yl)phosphinothioyl]oxyhexyl]dodecanamide is sourced from PubChem (CID 148683335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).