bis[2-[2-[2-[4-(dihydroxyamino)oxybutoxy]-2-oxoethoxy]carbonylphenoxy]-2-oxoethyl] 3-[[2-[2-[2-[4-(dihydroxyamino)oxybutoxy]-2-oxoethoxy]carbonylphenoxy]-2-oxoethoxy]-hydroxymethyl]-3-hydroxypentanedioate

C51H61N3O34 — CID 89038172

IUPACbis[2-[2-[2-[4-(dihydroxyamino)oxybutoxy]-2-oxoethoxy]carbonylphenoxy]-2-oxoethyl] 3-[[2-[2-[2-[4-(dihydroxyamino)oxybutoxy]-2-oxoethoxy]carbonylphenoxy]-2-oxoethoxy]-hydroxymethyl]-3-hydroxypentanedioate
SMILESO=C(COC(=O)c1ccccc1OC(=O)COC(=O)CC(O)(CC(=O)OCC(=O)Oc1ccccc1C(=O)OCC(=O)OCCCCON(O)O)C(O)OCC(=O)Oc1ccccc1C(=O)OCC(=O)OCCCCON(O)O)OCCCCON(O)O
InChIInChI=1S/C51H61N3O34/c55-39(77-30-44(60)86-36-16-4-1-13-33(36)47(63)79-27-41(57)74-19-7-10-22-83-52(68)69)25-51(67,50(66)82-32-46(62)88-38-18-6-3-15-35(38)49(65)81-29-43(59)76-21-9-12-24-85-54(72)73)26-40(56)78-31-45(61)87-37-17-5-2-14-34(37)48(64)80-28-42(58)75-20-8-11-23-84-53(70)71/h1-6,13-18,50,66-73H,7-12,19-32H2
InChIKeyNSFQKXIREQKMBO-UHFFFAOYSA-N
MW1260.04 g/mol
LogP0.21
Rot. Bonds42

About bis[2-[2-[2-[4-(dihydroxyamino)oxybutoxy]-2-oxoethoxy]carbonylphenoxy]-2-oxoethyl] 3-[[2-[2-[2-[4-(dihydroxyamino)oxybutoxy]-2-oxoethoxy]carbonylphenoxy]-2-oxoethoxy]-hydroxymethyl]-3-hydroxypentanedioate

bis[2-[2-[2-[4-(dihydroxyamino)oxybutoxy]-2-oxoethoxy]carbonylphenoxy]-2-oxoethyl] 3-[[2-[2-[2-[4-(dihydroxyamino)oxybutoxy]-2-oxoethoxy]carbonylphenoxy]-2-oxoethoxy]-hydroxymethyl]-3-hydroxypentanedioate (PubChem CID 89038172) has the molecular formula C51H61N3O34 and a molecular weight of 1260.04 g/mol. Its IUPAC name is bis[2-[2-[2-[4-(dihydroxyamino)oxybutoxy]-2-oxoethoxy]carbonylphenoxy]-2-oxoethyl] 3-[[2-[2-[2-[4-(dihydroxyamino)oxybutoxy]-2-oxoethoxy]carbonylphenoxy]-2-oxoethoxy]-hydroxymethyl]-3-hydroxypentanedioate.

Molecular Properties

Compound Namebis[2-[2-[2-[4-(dihydroxyamino)oxybutoxy]-2-oxoethoxy]carbonylphenoxy]-2-oxoethyl] 3-[[2-[2-[2-[4-(dihydroxyamino)oxybutoxy]-2-oxoethoxy]carbonylphenoxy]-2-oxoethoxy]-hydroxymethyl]-3-hydroxypentanedioate
PubChem CID89038172
Molecular FormulaC51H61N3O34
Molecular Weight1260.04 g/mol
Exact Mass1259.31
IUPAC Namebis[2-[2-[2-[4-(dihydroxyamino)oxybutoxy]-2-oxoethoxy]carbonylphenoxy]-2-oxoethyl] 3-[[2-[2-[2-[4-(dihydroxyamino)oxybutoxy]-2-oxoethoxy]carbonylphenoxy]-2-oxoethoxy]-hydroxymethyl]-3-hydroxypentanedioate
SMILESO=C(COC(=O)c1ccccc1OC(=O)COC(=O)CC(O)(CC(=O)OCC(=O)Oc1ccccc1C(=O)OCC(=O)OCCCCON(O)O)C(O)OCC(=O)Oc1ccccc1C(=O)OCC(=O)OCCCCON(O)O)OCCCCON(O)O
InChIInChI=1S/C51H61N3O34/c55-39(77-30-44(60)86-36-16-4-1-13-33(36)47(63)79-27-41(57)74-19-7-10-22-83-52(68)69)25-51(67,50(66)82-32-46(62)88-38-18-6-3-15-35(38)49(65)81-29-43(59)76-21-9-12-24-85-54(72)73)26-40(56)78-31-45(61)87-37-17-5-2-14-34(37)48(64)80-28-42(58)75-20-8-11-23-84-53(70)71/h1-6,13-18,50,66-73H,7-12,19-32H2
InChIKeyNSFQKXIREQKMBO-UHFFFAOYSA-N
XLogP0.21
TPSA497.78 Ų
H-Bond Donors8
H-Bond Acceptors37
Rotatable Bonds42
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001260.04
LogP ≤ 50.21
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze bis[2-[2-[2-[4-(dihydroxyamino)oxybutoxy]-2-oxoethoxy]carbonylphenoxy]-2-oxoethyl] 3-[[2-[2-[2-[4-(dihydroxyamino)oxybutoxy]-2-oxoethoxy]carbonylphenoxy]-2-oxoethoxy]-hydroxymethyl]-3-hydroxypentanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-O-[2-[2-[2-(4-nitrooxybutoxy)-2-oxoethoxy]carbonylphenoxy]-2-oxoethyl] 1-O-[2-oxo-2-[2-(2-oxo-2-pentoxyethoxy)carbonylphenoxy]ethyl] propanedioate
CID 70671082
[2-[2-[2-[2-(4-nitrooxybutoxy)-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethyl] 2-acetyloxybenzoate
CID 46913438
[2-(4-nitrooxybutoxy)-2-oxoethyl] 2-(2-bromoacetyl)oxybenzoate;[2-(4-nitrooxybutoxy)-2-oxoethyl] 2-(2-nitrooxyacetyl)oxybenzoate
CID 159740220
[2-[2-[2-[2-[2-[2-(6-nitrooxyhexanoyloxy)benzoyl]oxyacetyl]oxyacetyl]oxyethoxy]-2-oxoethoxy]-2-oxoethyl] 2-(6-nitrooxyhexanoyloxy)benzoate
CID 58083681
dodecyl 2-propanoyloxybenzoate
CID 173224376
6-(2-acetyloxybenzoyl)oxyhexyl 2-acetyloxybenzoate
CID 18720465
[2-(4-bromobutoxy)-2-oxoethyl] 2-hydroxybenzoate
CID 58083667
heptyl 2-[2-(2-acetylphenoxy)-2-oxoethoxy]acetate
CID 91710430
tridecyl 2-[2-(2-acetylphenoxy)-2-oxoethoxy]acetate
CID 91710435
butyl 2-[2-(2-acetylphenoxy)-2-oxoethoxy]acetate
CID 91710355
[1-[2-[2-[2-(4-nitrooxybutoxy)-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-1-oxopropan-2-yl] 2-acetyloxybenzoate
CID 46913440
2-phenoxyethyl 2-[2-(2-methoxyphenoxy)acetyl]oxybenzoate
CID 17138554

Frequently Asked Questions

What is the IUPAC name of bis[2-[2-[2-[4-(dihydroxyamino)oxybutoxy]-2-oxoethoxy]carbonylphenoxy]-2-oxoethyl] 3-[[2-[2-[2-[4-(dihydroxyamino)oxybutoxy]-2-oxoethoxy]carbonylphenoxy]-2-oxoethoxy]-hydroxymethyl]-3-hydroxypentanedioate?
The IUPAC name of bis[2-[2-[2-[4-(dihydroxyamino)oxybutoxy]-2-oxoethoxy]carbonylphenoxy]-2-oxoethyl] 3-[[2-[2-[2-[4-(dihydroxyamino)oxybutoxy]-2-oxoethoxy]carbonylphenoxy]-2-oxoethoxy]-hydroxymethyl]-3-hydroxypentanedioate (CID 89038172) is bis[2-[2-[2-[4-(dihydroxyamino)oxybutoxy]-2-oxoethoxy]carbonylphenoxy]-2-oxoethyl] 3-[[2-[2-[2-[4-(dihydroxyamino)oxybutoxy]-2-oxoethoxy]carbonylphenoxy]-2-oxoethoxy]-hydroxymethyl]-3-hydroxypentanedioate.
What is the SMILES notation for bis[2-[2-[2-[4-(dihydroxyamino)oxybutoxy]-2-oxoethoxy]carbonylphenoxy]-2-oxoethyl] 3-[[2-[2-[2-[4-(dihydroxyamino)oxybutoxy]-2-oxoethoxy]carbonylphenoxy]-2-oxoethoxy]-hydroxymethyl]-3-hydroxypentanedioate?
The canonical SMILES for bis[2-[2-[2-[4-(dihydroxyamino)oxybutoxy]-2-oxoethoxy]carbonylphenoxy]-2-oxoethyl] 3-[[2-[2-[2-[4-(dihydroxyamino)oxybutoxy]-2-oxoethoxy]carbonylphenoxy]-2-oxoethoxy]-hydroxymethyl]-3-hydroxypentanedioate is O=C(COC(=O)c1ccccc1OC(=O)COC(=O)CC(O)(CC(=O)OCC(=O)Oc1ccccc1C(=O)OCC(=O)OCCCCON(O)O)C(O)OCC(=O)Oc1ccccc1C(=O)OCC(=O)OCCCCON(O)O)OCCCCON(O)O.
What is the InChIKey of bis[2-[2-[2-[4-(dihydroxyamino)oxybutoxy]-2-oxoethoxy]carbonylphenoxy]-2-oxoethyl] 3-[[2-[2-[2-[4-(dihydroxyamino)oxybutoxy]-2-oxoethoxy]carbonylphenoxy]-2-oxoethoxy]-hydroxymethyl]-3-hydroxypentanedioate?
The InChIKey is NSFQKXIREQKMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H61N3O34/c55-39(77-30-44(60)86-36-16-4-1-13-33(36)47(63)79-27-41(57)74-19-7-10-22-83-52(68)69)25-51(67,50(66)82-32-46(62)88-38-18-6-3-15-35(38)49(65)81-29-43(59)76-21-9-12-24-85-54(72)73)26-40(56)78-31-45(61)87-37-17-5-2-14-34(37)48(64)80-28-42(58)75-20-8-11-23-84-53(70)71/h1-6,13-18,50,66-73H,7-12,19-32H2.
What are the key properties of bis[2-[2-[2-[4-(dihydroxyamino)oxybutoxy]-2-oxoethoxy]carbonylphenoxy]-2-oxoethyl] 3-[[2-[2-[2-[4-(dihydroxyamino)oxybutoxy]-2-oxoethoxy]carbonylphenoxy]-2-oxoethoxy]-hydroxymethyl]-3-hydroxypentanedioate?
bis[2-[2-[2-[4-(dihydroxyamino)oxybutoxy]-2-oxoethoxy]carbonylphenoxy]-2-oxoethyl] 3-[[2-[2-[2-[4-(dihydroxyamino)oxybutoxy]-2-oxoethoxy]carbonylphenoxy]-2-oxoethoxy]-hydroxymethyl]-3-hydroxypentanedioate has a molecular weight of 1260.04 g/mol, XLogP of 0.21, 42 rotatable bonds, 8 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[2-[2-[4-(dihydroxyamino)oxybutoxy]-2-oxoethoxy]carbonylphenoxy]-2-oxoethyl] 3-[[2-[2-[2-[4-(dihydroxyamino)oxybutoxy]-2-oxoethoxy]carbonylphenoxy]-2-oxoethoxy]-hydroxymethyl]-3-hydroxypentanedioate is sourced from PubChem (CID 89038172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).