[4-[2-[6-(dihydroxyamino)oxyhexanoylamino]-3-[6-(dihydroxyamino)oxyhexoxy]-3-oxopropyl]phenyl] 6-(dihydroxyamino)oxyhexanoate

C27H46N4O14 — CID 89255390

IUPAC[4-[2-[6-(dihydroxyamino)oxyhexanoylamino]-3-[6-(dihydroxyamino)oxyhexoxy]-3-oxopropyl]phenyl] 6-(dihydroxyamino)oxyhexanoate
SMILESO=C(CCCCCON(O)O)NC(Cc1ccc(OC(=O)CCCCCON(O)O)cc1)C(=O)OCCCCCCON(O)O
InChIInChI=1S/C27H46N4O14/c32-25(11-5-3-9-19-43-30(37)38)28-24(27(34)41-17-7-1-2-8-18-42-29(35)36)21-22-13-15-23(16-14-22)45-26(33)12-6-4-10-20-44-31(39)40/h13-16,24,35-40H,1-12,17-21H2,(H,28,32)
InChIKeyDGBLFMNHUBLYKL-UHFFFAOYSA-N
MW650.68 g/mol
LogP2.88
Rot. Bonds27

About [4-[2-[6-(dihydroxyamino)oxyhexanoylamino]-3-[6-(dihydroxyamino)oxyhexoxy]-3-oxopropyl]phenyl] 6-(dihydroxyamino)oxyhexanoate

[4-[2-[6-(dihydroxyamino)oxyhexanoylamino]-3-[6-(dihydroxyamino)oxyhexoxy]-3-oxopropyl]phenyl] 6-(dihydroxyamino)oxyhexanoate (PubChem CID 89255390) has the molecular formula C27H46N4O14 and a molecular weight of 650.68 g/mol. Its IUPAC name is [4-[2-[6-(dihydroxyamino)oxyhexanoylamino]-3-[6-(dihydroxyamino)oxyhexoxy]-3-oxopropyl]phenyl] 6-(dihydroxyamino)oxyhexanoate.

Molecular Properties

Compound Name[4-[2-[6-(dihydroxyamino)oxyhexanoylamino]-3-[6-(dihydroxyamino)oxyhexoxy]-3-oxopropyl]phenyl] 6-(dihydroxyamino)oxyhexanoate
PubChem CID89255390
Molecular FormulaC27H46N4O14
Molecular Weight650.68 g/mol
Exact Mass650.30
IUPAC Name[4-[2-[6-(dihydroxyamino)oxyhexanoylamino]-3-[6-(dihydroxyamino)oxyhexoxy]-3-oxopropyl]phenyl] 6-(dihydroxyamino)oxyhexanoate
SMILESO=C(CCCCCON(O)O)NC(Cc1ccc(OC(=O)CCCCCON(O)O)cc1)C(=O)OCCCCCCON(O)O
InChIInChI=1S/C27H46N4O14/c32-25(11-5-3-9-19-43-30(37)38)28-24(27(34)41-17-7-1-2-8-18-42-29(35)36)21-22-13-15-23(16-14-22)45-26(33)12-6-4-10-20-44-31(39)40/h13-16,24,35-40H,1-12,17-21H2,(H,28,32)
InChIKeyDGBLFMNHUBLYKL-UHFFFAOYSA-N
XLogP2.88
TPSA240.49 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds27
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500650.68
LogP ≤ 52.88
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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Related Compounds

[10-[(1-decoxy-1-oxo-3-phenylpropan-2-yl)amino]-10-oxodecyl]-trimethylazanium
CID 101032625
methyl 2-(dodecanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 4502358
methyl 3-(4-bromophenyl)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]propanoate
CID 74075388
methyl 2-(7-aminoheptanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 23453623
docosyl 2-[3-(4-hydroxy-3,5-diiodophenyl)propanoylamino]-3-(4-hydroxyphenyl)propanoate
CID 58596401
hexyl 3-[4-[ethoxy(methyl)phosphoryl]oxyphenyl]-2-[3-(4-methoxyphenyl)propanoylamino]propanoate
CID 20657048
N-[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]hexanamide
CID 166986016
methyl 3-[4-(2-hydroxyacetyl)oxyphenyl]-2-[(2-methoxyacetyl)amino]propanoate
CID 16719254
2-[2-[[3-(3-amino-4-methylphenyl)-1-[2-[2-(4-aminophenoxy)-2-oxoethoxy]ethoxy]-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethyl 4-aminobenzoate;[2-[[3-(3-amino-4-methylphenyl)-1-[2-(4-aminophenoxy)-2-oxoethoxy]-1-oxopropan-2-yl]amino]-2-oxoethyl] 4-aminobenzoate;[6-[[3-(3-amino-4-methylphenyl)-1-[6-(4-aminophenoxy)-6-oxohexoxy]-1-oxopropan-2-yl]amino]-6-oxohexyl] 4-aminobenzoate;[1-[[3-(3-amino-4-methylphenyl)-1-[1-(4-aminophenoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl] 4-aminobenzoate
CID 161423574
benzyl (2S)-2-(decanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 6709913
methyl 3-phenyl-2-(tetradecanoylamino)propanoate
CID 54789812
methyl 2-(octanoylamino)-3-phenylpropanoate
CID 531518

Frequently Asked Questions

What is the IUPAC name of [4-[2-[6-(dihydroxyamino)oxyhexanoylamino]-3-[6-(dihydroxyamino)oxyhexoxy]-3-oxopropyl]phenyl] 6-(dihydroxyamino)oxyhexanoate?
The IUPAC name of [4-[2-[6-(dihydroxyamino)oxyhexanoylamino]-3-[6-(dihydroxyamino)oxyhexoxy]-3-oxopropyl]phenyl] 6-(dihydroxyamino)oxyhexanoate (CID 89255390) is [4-[2-[6-(dihydroxyamino)oxyhexanoylamino]-3-[6-(dihydroxyamino)oxyhexoxy]-3-oxopropyl]phenyl] 6-(dihydroxyamino)oxyhexanoate.
What is the SMILES notation for [4-[2-[6-(dihydroxyamino)oxyhexanoylamino]-3-[6-(dihydroxyamino)oxyhexoxy]-3-oxopropyl]phenyl] 6-(dihydroxyamino)oxyhexanoate?
The canonical SMILES for [4-[2-[6-(dihydroxyamino)oxyhexanoylamino]-3-[6-(dihydroxyamino)oxyhexoxy]-3-oxopropyl]phenyl] 6-(dihydroxyamino)oxyhexanoate is O=C(CCCCCON(O)O)NC(Cc1ccc(OC(=O)CCCCCON(O)O)cc1)C(=O)OCCCCCCON(O)O.
What is the InChIKey of [4-[2-[6-(dihydroxyamino)oxyhexanoylamino]-3-[6-(dihydroxyamino)oxyhexoxy]-3-oxopropyl]phenyl] 6-(dihydroxyamino)oxyhexanoate?
The InChIKey is DGBLFMNHUBLYKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46N4O14/c32-25(11-5-3-9-19-43-30(37)38)28-24(27(34)41-17-7-1-2-8-18-42-29(35)36)21-22-13-15-23(16-14-22)45-26(33)12-6-4-10-20-44-31(39)40/h13-16,24,35-40H,1-12,17-21H2,(H,28,32).
What are the key properties of [4-[2-[6-(dihydroxyamino)oxyhexanoylamino]-3-[6-(dihydroxyamino)oxyhexoxy]-3-oxopropyl]phenyl] 6-(dihydroxyamino)oxyhexanoate?
[4-[2-[6-(dihydroxyamino)oxyhexanoylamino]-3-[6-(dihydroxyamino)oxyhexoxy]-3-oxopropyl]phenyl] 6-(dihydroxyamino)oxyhexanoate has a molecular weight of 650.68 g/mol, XLogP of 2.88, 27 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[6-(dihydroxyamino)oxyhexanoylamino]-3-[6-(dihydroxyamino)oxyhexoxy]-3-oxopropyl]phenyl] 6-(dihydroxyamino)oxyhexanoate is sourced from PubChem (CID 89255390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).