[1-(9H-carbazol-4-yloxy)-3-[[2-[2-(dihydroxyamino)oxyethoxy]acetyl]-[2-(2-methoxyphenoxy)ethyl]amino]propan-2-yl] 2-[2-(dihydroxyamino)oxyethoxy]acetate

C32H40N4O14 — CID 89013466

IUPAC[1-(9H-carbazol-4-yloxy)-3-[[2-[2-(dihydroxyamino)oxyethoxy]acetyl]-[2-(2-methoxyphenoxy)ethyl]amino]propan-2-yl] 2-[2-(dihydroxyamino)oxyethoxy]acetate
SMILESCOc1ccccc1OCCN(CC(COc1cccc2[nH]c3ccccc3c12)OC(=O)COCCON(O)O)C(=O)COCCON(O)O
InChIInChI=1S/C32H40N4O14/c1-43-27-10-4-5-11-28(27)46-14-13-34(30(37)21-44-15-17-48-35(39)40)19-23(50-31(38)22-45-16-18-49-36(41)42)20-47-29-12-6-9-26-32(29)24-7-2-3-8-25(24)33-26/h2-12,23,33,39-42H,13-22H2,1H3
InChIKeyBKBXILFYVPQHAW-UHFFFAOYSA-N
MW704.69 g/mol
LogP2.59
Rot. Bonds23

About [1-(9H-carbazol-4-yloxy)-3-[[2-[2-(dihydroxyamino)oxyethoxy]acetyl]-[2-(2-methoxyphenoxy)ethyl]amino]propan-2-yl] 2-[2-(dihydroxyamino)oxyethoxy]acetate

[1-(9H-carbazol-4-yloxy)-3-[[2-[2-(dihydroxyamino)oxyethoxy]acetyl]-[2-(2-methoxyphenoxy)ethyl]amino]propan-2-yl] 2-[2-(dihydroxyamino)oxyethoxy]acetate (PubChem CID 89013466) has the molecular formula C32H40N4O14 and a molecular weight of 704.69 g/mol. Its IUPAC name is [1-(9H-carbazol-4-yloxy)-3-[[2-[2-(dihydroxyamino)oxyethoxy]acetyl]-[2-(2-methoxyphenoxy)ethyl]amino]propan-2-yl] 2-[2-(dihydroxyamino)oxyethoxy]acetate.

Molecular Properties

Compound Name[1-(9H-carbazol-4-yloxy)-3-[[2-[2-(dihydroxyamino)oxyethoxy]acetyl]-[2-(2-methoxyphenoxy)ethyl]amino]propan-2-yl] 2-[2-(dihydroxyamino)oxyethoxy]acetate
PubChem CID89013466
Molecular FormulaC32H40N4O14
Molecular Weight704.69 g/mol
Exact Mass704.25
IUPAC Name[1-(9H-carbazol-4-yloxy)-3-[[2-[2-(dihydroxyamino)oxyethoxy]acetyl]-[2-(2-methoxyphenoxy)ethyl]amino]propan-2-yl] 2-[2-(dihydroxyamino)oxyethoxy]acetate
SMILESCOc1ccccc1OCCN(CC(COc1cccc2[nH]c3ccccc3c12)OC(=O)COCCON(O)O)C(=O)COCCON(O)O
InChIInChI=1S/C32H40N4O14/c1-43-27-10-4-5-11-28(27)46-14-13-34(30(37)21-44-15-17-48-35(39)40)19-23(50-31(38)22-45-16-18-49-36(41)42)20-47-29-12-6-9-26-32(29)24-7-2-3-8-25(24)33-26/h2-12,23,33,39-42H,13-22H2,1H3
InChIKeyBKBXILFYVPQHAW-UHFFFAOYSA-N
XLogP2.59
TPSA214.41 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds23
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.69
LogP ≤ 52.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(9H-carbazol-4-yloxy)-3-[[2-[2-(dihydroxyamino)oxyethoxy]acetyl]-[2-(2-methoxyphenoxy)ethyl]amino]propan-2-yl] 2-[2-(dihydroxyamino)oxyethoxy]acetate?
The IUPAC name of [1-(9H-carbazol-4-yloxy)-3-[[2-[2-(dihydroxyamino)oxyethoxy]acetyl]-[2-(2-methoxyphenoxy)ethyl]amino]propan-2-yl] 2-[2-(dihydroxyamino)oxyethoxy]acetate (CID 89013466) is [1-(9H-carbazol-4-yloxy)-3-[[2-[2-(dihydroxyamino)oxyethoxy]acetyl]-[2-(2-methoxyphenoxy)ethyl]amino]propan-2-yl] 2-[2-(dihydroxyamino)oxyethoxy]acetate.
What is the SMILES notation for [1-(9H-carbazol-4-yloxy)-3-[[2-[2-(dihydroxyamino)oxyethoxy]acetyl]-[2-(2-methoxyphenoxy)ethyl]amino]propan-2-yl] 2-[2-(dihydroxyamino)oxyethoxy]acetate?
The canonical SMILES for [1-(9H-carbazol-4-yloxy)-3-[[2-[2-(dihydroxyamino)oxyethoxy]acetyl]-[2-(2-methoxyphenoxy)ethyl]amino]propan-2-yl] 2-[2-(dihydroxyamino)oxyethoxy]acetate is COc1ccccc1OCCN(CC(COc1cccc2[nH]c3ccccc3c12)OC(=O)COCCON(O)O)C(=O)COCCON(O)O.
What is the InChIKey of [1-(9H-carbazol-4-yloxy)-3-[[2-[2-(dihydroxyamino)oxyethoxy]acetyl]-[2-(2-methoxyphenoxy)ethyl]amino]propan-2-yl] 2-[2-(dihydroxyamino)oxyethoxy]acetate?
The InChIKey is BKBXILFYVPQHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O14/c1-43-27-10-4-5-11-28(27)46-14-13-34(30(37)21-44-15-17-48-35(39)40)19-23(50-31(38)22-45-16-18-49-36(41)42)20-47-29-12-6-9-26-32(29)24-7-2-3-8-25(24)33-26/h2-12,23,33,39-42H,13-22H2,1H3.
What are the key properties of [1-(9H-carbazol-4-yloxy)-3-[[2-[2-(dihydroxyamino)oxyethoxy]acetyl]-[2-(2-methoxyphenoxy)ethyl]amino]propan-2-yl] 2-[2-(dihydroxyamino)oxyethoxy]acetate?
[1-(9H-carbazol-4-yloxy)-3-[[2-[2-(dihydroxyamino)oxyethoxy]acetyl]-[2-(2-methoxyphenoxy)ethyl]amino]propan-2-yl] 2-[2-(dihydroxyamino)oxyethoxy]acetate has a molecular weight of 704.69 g/mol, XLogP of 2.59, 23 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(9H-carbazol-4-yloxy)-3-[[2-[2-(dihydroxyamino)oxyethoxy]acetyl]-[2-(2-methoxyphenoxy)ethyl]amino]propan-2-yl] 2-[2-(dihydroxyamino)oxyethoxy]acetate is sourced from PubChem (CID 89013466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).