5,6-bis[(dihydroxyamino)oxy]hexyl 2-[5-(2-methoxyphenoxy)-6-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]oxyethyl carbonate

C34H41N11O14S — CID 70639527

IUPAC5,6-bis[(dihydroxyamino)oxy]hexyl 2-[5-(2-methoxyphenoxy)-6-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]oxyethyl carbonate
SMILESCOc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(-c2ccnc(-c3nn[nH]n3)c2)nc1OCCOC(=O)OCCCCC(CON(O)O)ON(O)O
InChIInChI=1S/C34H41N11O14S/c1-21(2)23-11-12-28(36-19-23)60(51,52)41-32-29(58-27-10-5-4-9-26(27)53-3)33(38-30(37-32)22-13-14-35-25(18-22)31-39-42-43-40-31)54-16-17-56-34(46)55-15-7-6-8-24(59-45(49)50)20-57-44(47)48/h4-5,9-14,18-19,21,24,47-50H,6-8,15-17,20H2,1-3H3,(H,37,38,41)(H,39,40,42,43)
InChIKeyFYTDNZOEULJABK-UHFFFAOYSA-N
MW859.83 g/mol
LogP3.93
Rot. Bonds23

About 5,6-bis[(dihydroxyamino)oxy]hexyl 2-[5-(2-methoxyphenoxy)-6-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]oxyethyl carbonate

5,6-bis[(dihydroxyamino)oxy]hexyl 2-[5-(2-methoxyphenoxy)-6-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]oxyethyl carbonate (PubChem CID 70639527) has the molecular formula C34H41N11O14S and a molecular weight of 859.83 g/mol. Its IUPAC name is 5,6-bis[(dihydroxyamino)oxy]hexyl 2-[5-(2-methoxyphenoxy)-6-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]oxyethyl carbonate.

Molecular Properties

Compound Name5,6-bis[(dihydroxyamino)oxy]hexyl 2-[5-(2-methoxyphenoxy)-6-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]oxyethyl carbonate
PubChem CID70639527
Molecular FormulaC34H41N11O14S
Molecular Weight859.83 g/mol
Exact Mass859.26
IUPAC Name5,6-bis[(dihydroxyamino)oxy]hexyl 2-[5-(2-methoxyphenoxy)-6-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]oxyethyl carbonate
SMILESCOc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(-c2ccnc(-c3nn[nH]n3)c2)nc1OCCOC(=O)OCCCCC(CON(O)O)ON(O)O
InChIInChI=1S/C34H41N11O14S/c1-21(2)23-11-12-28(36-19-23)60(51,52)41-32-29(58-27-10-5-4-9-26(27)53-3)33(38-30(37-32)22-13-14-35-25(18-22)31-39-42-43-40-31)54-16-17-56-34(46)55-15-7-6-8-24(59-45(49)50)20-57-44(47)48/h4-5,9-14,18-19,21,24,47-50H,6-8,15-17,20H2,1-3H3,(H,37,38,41)(H,39,40,42,43)
InChIKeyFYTDNZOEULJABK-UHFFFAOYSA-N
XLogP3.93
TPSA321.27 Ų
H-Bond Donors6
H-Bond Acceptors23
Rotatable Bonds23
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500859.83
LogP ≤ 53.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze 5,6-bis[(dihydroxyamino)oxy]hexyl 2-[5-(2-methoxyphenoxy)-6-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]oxyethyl carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,6-bis[(dihydroxyamino)oxy]hexyl 2-[5-(2-methoxyphenoxy)-6-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]oxyethyl carbonate?
The IUPAC name of 5,6-bis[(dihydroxyamino)oxy]hexyl 2-[5-(2-methoxyphenoxy)-6-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]oxyethyl carbonate (CID 70639527) is 5,6-bis[(dihydroxyamino)oxy]hexyl 2-[5-(2-methoxyphenoxy)-6-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]oxyethyl carbonate.
What is the SMILES notation for 5,6-bis[(dihydroxyamino)oxy]hexyl 2-[5-(2-methoxyphenoxy)-6-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]oxyethyl carbonate?
The canonical SMILES for 5,6-bis[(dihydroxyamino)oxy]hexyl 2-[5-(2-methoxyphenoxy)-6-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]oxyethyl carbonate is COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(-c2ccnc(-c3nn[nH]n3)c2)nc1OCCOC(=O)OCCCCC(CON(O)O)ON(O)O.
What is the InChIKey of 5,6-bis[(dihydroxyamino)oxy]hexyl 2-[5-(2-methoxyphenoxy)-6-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]oxyethyl carbonate?
The InChIKey is FYTDNZOEULJABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N11O14S/c1-21(2)23-11-12-28(36-19-23)60(51,52)41-32-29(58-27-10-5-4-9-26(27)53-3)33(38-30(37-32)22-13-14-35-25(18-22)31-39-42-43-40-31)54-16-17-56-34(46)55-15-7-6-8-24(59-45(49)50)20-57-44(47)48/h4-5,9-14,18-19,21,24,47-50H,6-8,15-17,20H2,1-3H3,(H,37,38,41)(H,39,40,42,43).
What are the key properties of 5,6-bis[(dihydroxyamino)oxy]hexyl 2-[5-(2-methoxyphenoxy)-6-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]oxyethyl carbonate?
5,6-bis[(dihydroxyamino)oxy]hexyl 2-[5-(2-methoxyphenoxy)-6-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]oxyethyl carbonate has a molecular weight of 859.83 g/mol, XLogP of 3.93, 23 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-bis[(dihydroxyamino)oxy]hexyl 2-[5-(2-methoxyphenoxy)-6-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]oxyethyl carbonate is sourced from PubChem (CID 70639527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).