[4-[3-[2-(2-aminooxyethoxy)ethylamino]-2-[bis[2-[2-(2-aminooxyethoxy)ethylamino]-2-oxoethyl]amino]-3-oxopropyl]phenoxy]-ethylphosphinic acid

C27H50N7O12P — CID 166980177

IUPAC[4-[3-[2-(2-aminooxyethoxy)ethylamino]-2-[bis[2-[2-(2-aminooxyethoxy)ethylamino]-2-oxoethyl]amino]-3-oxopropyl]phenoxy]-ethylphosphinic acid
SMILESCCP(=O)(O)Oc1ccc(CC(C(=O)NCCOCCON)N(CC(=O)NCCOCCON)CC(=O)NCCOCCON)cc1
InChIInChI=1S/C27H50N7O12P/c1-2-47(38,39)46-23-5-3-22(4-6-23)19-24(27(37)33-9-12-42-15-18-45-30)34(20-25(35)31-7-10-40-13-16-43-28)21-26(36)32-8-11-41-14-17-44-29/h3-6,24H,2,7-21,28-30H2,1H3,(H,31,35)(H,32,36)(H,33,37)(H,38,39)
InChIKeyIYKFLQAKIHXLAL-UHFFFAOYSA-N
MW695.71 g/mol
LogP-2.45
Rot. Bonds29

About [4-[3-[2-(2-aminooxyethoxy)ethylamino]-2-[bis[2-[2-(2-aminooxyethoxy)ethylamino]-2-oxoethyl]amino]-3-oxopropyl]phenoxy]-ethylphosphinic acid

[4-[3-[2-(2-aminooxyethoxy)ethylamino]-2-[bis[2-[2-(2-aminooxyethoxy)ethylamino]-2-oxoethyl]amino]-3-oxopropyl]phenoxy]-ethylphosphinic acid (PubChem CID 166980177) has the molecular formula C27H50N7O12P and a molecular weight of 695.71 g/mol. Its IUPAC name is [4-[3-[2-(2-aminooxyethoxy)ethylamino]-2-[bis[2-[2-(2-aminooxyethoxy)ethylamino]-2-oxoethyl]amino]-3-oxopropyl]phenoxy]-ethylphosphinic acid.

Molecular Properties

Compound Name[4-[3-[2-(2-aminooxyethoxy)ethylamino]-2-[bis[2-[2-(2-aminooxyethoxy)ethylamino]-2-oxoethyl]amino]-3-oxopropyl]phenoxy]-ethylphosphinic acid
PubChem CID166980177
Molecular FormulaC27H50N7O12P
Molecular Weight695.71 g/mol
Exact Mass695.33
IUPAC Name[4-[3-[2-(2-aminooxyethoxy)ethylamino]-2-[bis[2-[2-(2-aminooxyethoxy)ethylamino]-2-oxoethyl]amino]-3-oxopropyl]phenoxy]-ethylphosphinic acid
SMILESCCP(=O)(O)Oc1ccc(CC(C(=O)NCCOCCON)N(CC(=O)NCCOCCON)CC(=O)NCCOCCON)cc1
InChIInChI=1S/C27H50N7O12P/c1-2-47(38,39)46-23-5-3-22(4-6-23)19-24(27(37)33-9-12-42-15-18-45-30)34(20-25(35)31-7-10-40-13-16-43-28)21-26(36)32-8-11-41-14-17-44-29/h3-6,24H,2,7-21,28-30H2,1H3,(H,31,35)(H,32,36)(H,33,37)(H,38,39)
InChIKeyIYKFLQAKIHXLAL-UHFFFAOYSA-N
XLogP-2.45
TPSA270.51 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds29
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500695.71
LogP ≤ 5-2.45
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

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'}

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Related Compounds

N-[2-(2-aminooxyethoxy)ethyl]-2-[bis[2-[2-(2-aminooxyethoxy)ethylamino]-2-oxoethyl]amino]-3-[4-[tert-butyl(methoxy)phosphoryl]oxyphenyl]propanamide
CID 166686747
tert-butyl-[4-[2-[[2-[4-(2-methoxyethoxy)butylamino]-2-oxoethyl]-[2-[2-(2-methoxyethoxy)ethylamino]-2-oxoethyl]amino]-3-[2-(2-methoxyethoxy)ethylamino]-3-oxopropyl]phenoxy]phosphinic acid
CID 159633456
[4-[[4-[(2S)-3-[2-(2-aminooxyethoxy)ethylamino]-2-[bis[2-[2-(2-aminooxyethoxy)ethylamino]-2-oxoethyl]amino]-3-oxopropyl]phenyl]methylcarbamoyl]cyclohexyl]oxy-methylphosphinic acid
CID 126762086
[4-[[4-[(2R)-3-[2-(2-aminooxyethoxy)ethylamino]-2-[bis[2-[2-(2-aminooxyethoxy)ethylamino]-2-oxoethyl]amino]-3-oxopropyl]phenyl]methylcarbamoyl]cyclohexyl]oxy-methylphosphinic acid
CID 126761995
[4-[[4-[(2R)-3-[2-(2-acetyloxyethoxy)ethylamino]-2-[bis[2-[2-(2-acetyloxyethoxy)ethylamino]-2-oxoethyl]amino]-3-oxopropyl]phenyl]methylcarbamoyl]cyclohexyl]oxy-methylphosphinic acid
CID 130340547
[4-[[4-[3-[2-(2-acetyloxyethoxy)ethylamino]-2-[bis[2-[2-(2-acetyloxyethoxy)ethylamino]-2-oxoethyl]amino]-3-oxopropyl]phenyl]carbamoyl]cyclohexyl]oxy-methylphosphinic acid
CID 130340548
[4-[[4-[(2S)-3-[2-(2-methoxyethoxy)ethylamino]-2-[[2-[2-(2-methoxyethoxy)ethylamino]-2-oxoethyl]-[5-(2-methoxyethoxy)-2-oxopentyl]amino]-3-oxopropyl]phenyl]methylcarbamoyl]cyclohexyl]oxy-propan-2-ylphosphinic acid
CID 157410789
[4-[[4-[(2S)-2-[[2-[2-(2-methoxyethoxy)ethylamino]-2-oxoethyl]-[5-(2-methoxyethoxy)-2-oxopentyl]amino]-3-oxo-3-(2-propoxyethylamino)propyl]phenyl]methylcarbamoyl]cyclohexyl]oxy-propan-2-ylphosphinic acid
CID 157155246
N-[4-[2-[bis[2-oxo-2-(2-propoxyethylamino)ethyl]amino]-3-oxo-3-(2-propoxyethylamino)propyl]phenyl]-4-[oxido(propan-2-yl)phosphinothioyl]oxycyclohexane-1-carboxamide;methane
CID 159170597
[5-acetamido-6-[2-[2-[2-[[2-[[1-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate
CID 166965366
N-[2-(2-aminoethoxy)ethyl]-2-(4-ethoxyphenyl)acetamide
CID 82354234
2-[2-[2-[[2-[2-[2-[[2-[4-(hydroxymethyl)phenoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetamide
CID 167492377

Frequently Asked Questions

What is the IUPAC name of [4-[3-[2-(2-aminooxyethoxy)ethylamino]-2-[bis[2-[2-(2-aminooxyethoxy)ethylamino]-2-oxoethyl]amino]-3-oxopropyl]phenoxy]-ethylphosphinic acid?
The IUPAC name of [4-[3-[2-(2-aminooxyethoxy)ethylamino]-2-[bis[2-[2-(2-aminooxyethoxy)ethylamino]-2-oxoethyl]amino]-3-oxopropyl]phenoxy]-ethylphosphinic acid (CID 166980177) is [4-[3-[2-(2-aminooxyethoxy)ethylamino]-2-[bis[2-[2-(2-aminooxyethoxy)ethylamino]-2-oxoethyl]amino]-3-oxopropyl]phenoxy]-ethylphosphinic acid.
What is the SMILES notation for [4-[3-[2-(2-aminooxyethoxy)ethylamino]-2-[bis[2-[2-(2-aminooxyethoxy)ethylamino]-2-oxoethyl]amino]-3-oxopropyl]phenoxy]-ethylphosphinic acid?
The canonical SMILES for [4-[3-[2-(2-aminooxyethoxy)ethylamino]-2-[bis[2-[2-(2-aminooxyethoxy)ethylamino]-2-oxoethyl]amino]-3-oxopropyl]phenoxy]-ethylphosphinic acid is CCP(=O)(O)Oc1ccc(CC(C(=O)NCCOCCON)N(CC(=O)NCCOCCON)CC(=O)NCCOCCON)cc1.
What is the InChIKey of [4-[3-[2-(2-aminooxyethoxy)ethylamino]-2-[bis[2-[2-(2-aminooxyethoxy)ethylamino]-2-oxoethyl]amino]-3-oxopropyl]phenoxy]-ethylphosphinic acid?
The InChIKey is IYKFLQAKIHXLAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50N7O12P/c1-2-47(38,39)46-23-5-3-22(4-6-23)19-24(27(37)33-9-12-42-15-18-45-30)34(20-25(35)31-7-10-40-13-16-43-28)21-26(36)32-8-11-41-14-17-44-29/h3-6,24H,2,7-21,28-30H2,1H3,(H,31,35)(H,32,36)(H,33,37)(H,38,39).
What are the key properties of [4-[3-[2-(2-aminooxyethoxy)ethylamino]-2-[bis[2-[2-(2-aminooxyethoxy)ethylamino]-2-oxoethyl]amino]-3-oxopropyl]phenoxy]-ethylphosphinic acid?
[4-[3-[2-(2-aminooxyethoxy)ethylamino]-2-[bis[2-[2-(2-aminooxyethoxy)ethylamino]-2-oxoethyl]amino]-3-oxopropyl]phenoxy]-ethylphosphinic acid has a molecular weight of 695.71 g/mol, XLogP of -2.45, 29 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[2-(2-aminooxyethoxy)ethylamino]-2-[bis[2-[2-(2-aminooxyethoxy)ethylamino]-2-oxoethyl]amino]-3-oxopropyl]phenoxy]-ethylphosphinic acid is sourced from PubChem (CID 166980177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).