[6-[[6-[[6-[[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]acetyl]amino]-2-[2,6-bis[[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]acetyl]amino]hexanoylamino]hexanoyl]amino]-3,3,5,5-tetramethylhexanoyl]amino]-2-(hydroxymethyl)hexoxy]-methylphosphinic acid

C54H108N9O22P — CID 134387720

IUPAC[6-[[6-[[6-[[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]acetyl]amino]-2-[2,6-bis[[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]acetyl]amino]hexanoylamino]hexanoyl]amino]-3,3,5,5-tetramethylhexanoyl]amino]-2-(hydroxymethyl)hexoxy]-methylphosphinic acid
SMILESCC(C)(CNC(=O)C(CCCCNC(=O)COCCOCCOCCON)NC(=O)C(CCCCNC(=O)COCCOCCOCCON)NC(=O)COCCOCCOCCON)CC(C)(C)CC(=O)NCCCCC(CO)COP(C)(=O)O
InChIInChI=1S/C54H108N9O22P/c1-53(2,36-47(65)58-15-9-6-12-44(37-64)38-85-86(5,71)72)42-54(3,4)43-61-51(69)45(13-7-10-16-59-48(66)39-79-27-24-73-18-21-76-30-33-82-55)63-52(70)46(62-50(68)41-81-29-26-75-20-23-78-32-35-84-57)14-8-11-17-60-49(67)40-80-28-25-74-19-22-77-31-34-83-56/h44-46,64H,6-43,55-57H2,1-5H3,(H,58,65)(H,59,66)(H,60,67)(H,61,69)(H,62,68)(H,63,70)(H,71,72)
InChIKeyPFOJNJHCCKDPQY-UHFFFAOYSA-N
MW1266.47 g/mol
LogP-0.98
Rot. Bonds62

About [6-[[6-[[6-[[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]acetyl]amino]-2-[2,6-bis[[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]acetyl]amino]hexanoylamino]hexanoyl]amino]-3,3,5,5-tetramethylhexanoyl]amino]-2-(hydroxymethyl)hexoxy]-methylphosphinic acid

[6-[[6-[[6-[[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]acetyl]amino]-2-[2,6-bis[[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]acetyl]amino]hexanoylamino]hexanoyl]amino]-3,3,5,5-tetramethylhexanoyl]amino]-2-(hydroxymethyl)hexoxy]-methylphosphinic acid (PubChem CID 134387720) has the molecular formula C54H108N9O22P and a molecular weight of 1266.47 g/mol. Its IUPAC name is [6-[[6-[[6-[[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]acetyl]amino]-2-[2,6-bis[[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]acetyl]amino]hexanoylamino]hexanoyl]amino]-3,3,5,5-tetramethylhexanoyl]amino]-2-(hydroxymethyl)hexoxy]-methylphosphinic acid.

Molecular Properties

Compound Name[6-[[6-[[6-[[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]acetyl]amino]-2-[2,6-bis[[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]acetyl]amino]hexanoylamino]hexanoyl]amino]-3,3,5,5-tetramethylhexanoyl]amino]-2-(hydroxymethyl)hexoxy]-methylphosphinic acid
PubChem CID134387720
Molecular FormulaC54H108N9O22P
Molecular Weight1266.47 g/mol
Exact Mass1265.73
IUPAC Name[6-[[6-[[6-[[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]acetyl]amino]-2-[2,6-bis[[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]acetyl]amino]hexanoylamino]hexanoyl]amino]-3,3,5,5-tetramethylhexanoyl]amino]-2-(hydroxymethyl)hexoxy]-methylphosphinic acid
SMILESCC(C)(CNC(=O)C(CCCCNC(=O)COCCOCCOCCON)NC(=O)C(CCCCNC(=O)COCCOCCOCCON)NC(=O)COCCOCCOCCON)CC(C)(C)CC(=O)NCCCCC(CO)COP(C)(=O)O
InChIInChI=1S/C54H108N9O22P/c1-53(2,36-47(65)58-15-9-6-12-44(37-64)38-85-86(5,71)72)42-54(3,4)43-61-51(69)45(13-7-10-16-59-48(66)39-79-27-24-73-18-21-76-30-33-82-55)63-52(70)46(62-50(68)41-81-29-26-75-20-23-78-32-35-84-57)14-8-11-17-60-49(67)40-80-28-25-74-19-22-77-31-34-83-56/h44-46,64H,6-43,55-57H2,1-5H3,(H,58,65)(H,59,66)(H,60,67)(H,61,69)(H,62,68)(H,63,70)(H,71,72)
InChIKeyPFOJNJHCCKDPQY-UHFFFAOYSA-N
XLogP-0.98
TPSA430.18 Ų
H-Bond Donors11
H-Bond Acceptors24
Rotatable Bonds62
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001266.47
LogP ≤ 5-0.98
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [6-[[6-[[6-[[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]acetyl]amino]-2-[2,6-bis[[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]acetyl]amino]hexanoylamino]hexanoyl]amino]-3,3,5,5-tetramethylhexanoyl]amino]-2-(hydroxymethyl)hexoxy]-methylphosphinic acid with MolForge

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Related Compounds

[6-[[6-[[6-[[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]acetyl]amino]-2-[[6-[[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]acetyl]amino]-2-[[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]hexanoyl]amino]-3,3,5,5-tetramethylhexanoyl]amino]-2-(hydroxymethyl)hexoxy]-methylphosphinic acid
CID 155219982
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
(2S)-2,6-bis[[2-(2-aminoethoxy)acetyl]amino]-N-[(2S)-6-[[2-(2-aminoethoxy)acetyl]amino]-1-(2-aminooxyethylamino)-1-oxohexan-2-yl]hexanamide
CID 129175533
methyl 6-[[2-[2-[2-[2-[[1-amino-2,6-bis[[2-[2-[2-[2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]hexylidene]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[[2-[2-[2-[2-[2,6-bis[[2-[2-[2-[2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoate
CID 58701325
(2S)-N-[5-(hydroxymethyl)-6-methoxyhexyl]-2,5-bis(propanoylamino)pentanamide
CID 159171513
(2S)-2-[[(2S)-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoic acid
CID 122701703
6-[[5-[[1,10-bis[2-(2-aminooxyethoxy)ethylamino]-7-[2-(2-aminooxyethoxy)ethylcarbamoyl]-1,5,10-trioxodecan-2-yl]amino]-5-oxopentanoyl]amino]hexoxy-methylphosphinic acid
CID 155134875
(2S)-2-[[2-[2-[[2-(2-aminoethoxy)acetyl]amino]ethoxy]acetyl]amino]-6-[[2-(2-azidoethoxy)acetyl]amino]-N-[2-(2-azidoethoxy)ethyl]hexanamide
CID 177101607
6-[[2-[2-(2-ethoxyethoxy)ethoxy]acetyl]amino]-N-[6-[[2-[2-(2-ethoxyethoxy)ethoxy]acetyl]amino]hexan-2-yl]-2-[3-[2-(2-ethoxyethoxy)ethoxy]prop-1-en-2-ylamino]hexanamide
CID 177221856
7-[2-[2-[[6-[(11-amino-11-oxoundecyl)amino]-5-[[2-[2-[6-carboxy-5-(3-carboxypropanoylamino)-4-oxohexoxy]ethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]-3-(3-carboxypropanoylamino)-4-oxoheptanoic acid
CID 161307094
tert-butyl [2-(hydroxymethyl)-6-(propanoylamino)hexyl] phosphate
CID 140808423
2,6-bis[[4-[2,2-dimethyl-3-(methylamino)propoxy]-3,3-dimethylbutanoyl]amino]-N-[5-[2-[(3,3-dimethyl-4-phosphanyloxybutanoyl)amino]butanoylamino]-6-[[2-(methylamino)-2-oxoethyl]amino]-6-oxohexyl]hexanamide;ethane;methanamine;N-methylpropan-1-amine
CID 177028161

Frequently Asked Questions

What is the IUPAC name of [6-[[6-[[6-[[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]acetyl]amino]-2-[2,6-bis[[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]acetyl]amino]hexanoylamino]hexanoyl]amino]-3,3,5,5-tetramethylhexanoyl]amino]-2-(hydroxymethyl)hexoxy]-methylphosphinic acid?
The IUPAC name of [6-[[6-[[6-[[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]acetyl]amino]-2-[2,6-bis[[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]acetyl]amino]hexanoylamino]hexanoyl]amino]-3,3,5,5-tetramethylhexanoyl]amino]-2-(hydroxymethyl)hexoxy]-methylphosphinic acid (CID 134387720) is [6-[[6-[[6-[[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]acetyl]amino]-2-[2,6-bis[[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]acetyl]amino]hexanoylamino]hexanoyl]amino]-3,3,5,5-tetramethylhexanoyl]amino]-2-(hydroxymethyl)hexoxy]-methylphosphinic acid.
What is the SMILES notation for [6-[[6-[[6-[[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]acetyl]amino]-2-[2,6-bis[[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]acetyl]amino]hexanoylamino]hexanoyl]amino]-3,3,5,5-tetramethylhexanoyl]amino]-2-(hydroxymethyl)hexoxy]-methylphosphinic acid?
The canonical SMILES for [6-[[6-[[6-[[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]acetyl]amino]-2-[2,6-bis[[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]acetyl]amino]hexanoylamino]hexanoyl]amino]-3,3,5,5-tetramethylhexanoyl]amino]-2-(hydroxymethyl)hexoxy]-methylphosphinic acid is CC(C)(CNC(=O)C(CCCCNC(=O)COCCOCCOCCON)NC(=O)C(CCCCNC(=O)COCCOCCOCCON)NC(=O)COCCOCCOCCON)CC(C)(C)CC(=O)NCCCCC(CO)COP(C)(=O)O.
What is the InChIKey of [6-[[6-[[6-[[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]acetyl]amino]-2-[2,6-bis[[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]acetyl]amino]hexanoylamino]hexanoyl]amino]-3,3,5,5-tetramethylhexanoyl]amino]-2-(hydroxymethyl)hexoxy]-methylphosphinic acid?
The InChIKey is PFOJNJHCCKDPQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H108N9O22P/c1-53(2,36-47(65)58-15-9-6-12-44(37-64)38-85-86(5,71)72)42-54(3,4)43-61-51(69)45(13-7-10-16-59-48(66)39-79-27-24-73-18-21-76-30-33-82-55)63-52(70)46(62-50(68)41-81-29-26-75-20-23-78-32-35-84-57)14-8-11-17-60-49(67)40-80-28-25-74-19-22-77-31-34-83-56/h44-46,64H,6-43,55-57H2,1-5H3,(H,58,65)(H,59,66)(H,60,67)(H,61,69)(H,62,68)(H,63,70)(H,71,72).
What are the key properties of [6-[[6-[[6-[[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]acetyl]amino]-2-[2,6-bis[[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]acetyl]amino]hexanoylamino]hexanoyl]amino]-3,3,5,5-tetramethylhexanoyl]amino]-2-(hydroxymethyl)hexoxy]-methylphosphinic acid?
[6-[[6-[[6-[[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]acetyl]amino]-2-[2,6-bis[[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]acetyl]amino]hexanoylamino]hexanoyl]amino]-3,3,5,5-tetramethylhexanoyl]amino]-2-(hydroxymethyl)hexoxy]-methylphosphinic acid has a molecular weight of 1266.47 g/mol, XLogP of -0.98, 62 rotatable bonds, 11 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[6-[[6-[[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]acetyl]amino]-2-[2,6-bis[[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]acetyl]amino]hexanoylamino]hexanoyl]amino]-3,3,5,5-tetramethylhexanoyl]amino]-2-(hydroxymethyl)hexoxy]-methylphosphinic acid is sourced from PubChem (CID 134387720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).