6-(dihydroxyamino)oxyhexyl 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

C34H40N10O11S — CID 70639387

IUPAC6-(dihydroxyamino)oxyhexyl 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)OCCCCCCON(O)O
InChIInChI=1S/C34H40N10O11S/c1-22(2)24-12-13-28(36-21-24)56(48,49)41-32-29(55-27-11-7-6-10-26(27)50-3)33(38-30(37-32)23-14-15-35-25(20-23)31-39-42-43-40-31)51-18-19-53-34(45)52-16-8-4-5-9-17-54-44(46)47/h6-7,10-15,20-22,46-47H,4-5,8-9,16-19H2,1-3H3,(H,37,38,41)(H,39,40,42,43)
InChIKeyPQPKODCFZQTKRT-UHFFFAOYSA-N
MW796.82 g/mol
LogP4.94
Rot. Bonds21

About 6-(dihydroxyamino)oxyhexyl 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

6-(dihydroxyamino)oxyhexyl 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 70639387) has the molecular formula C34H40N10O11S and a molecular weight of 796.82 g/mol. Its IUPAC name is 6-(dihydroxyamino)oxyhexyl 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 Name6-(dihydroxyamino)oxyhexyl 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 CID70639387
Molecular FormulaC34H40N10O11S
Molecular Weight796.82 g/mol
Exact Mass796.26
IUPAC Name6-(dihydroxyamino)oxyhexyl 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)OCCCCCCON(O)O
InChIInChI=1S/C34H40N10O11S/c1-22(2)24-12-13-28(36-21-24)56(48,49)41-32-29(55-27-11-7-6-10-26(27)50-3)33(38-30(37-32)23-14-15-35-25(20-23)31-39-42-43-40-31)51-18-19-53-34(45)52-16-8-4-5-9-17-54-44(46)47/h6-7,10-15,20-22,46-47H,4-5,8-9,16-19H2,1-3H3,(H,37,38,41)(H,39,40,42,43)
InChIKeyPQPKODCFZQTKRT-UHFFFAOYSA-N
XLogP4.94
TPSA268.34 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds21
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.82
LogP ≤ 54.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 6-(dihydroxyamino)oxyhexyl 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 6-(dihydroxyamino)oxyhexyl 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 6-(dihydroxyamino)oxyhexyl 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 70639387) is 6-(dihydroxyamino)oxyhexyl 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 6-(dihydroxyamino)oxyhexyl 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 6-(dihydroxyamino)oxyhexyl 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)OCCCCCCON(O)O.
What is the InChIKey of 6-(dihydroxyamino)oxyhexyl 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 PQPKODCFZQTKRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N10O11S/c1-22(2)24-12-13-28(36-21-24)56(48,49)41-32-29(55-27-11-7-6-10-26(27)50-3)33(38-30(37-32)23-14-15-35-25(20-23)31-39-42-43-40-31)51-18-19-53-34(45)52-16-8-4-5-9-17-54-44(46)47/h6-7,10-15,20-22,46-47H,4-5,8-9,16-19H2,1-3H3,(H,37,38,41)(H,39,40,42,43).
What are the key properties of 6-(dihydroxyamino)oxyhexyl 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?
6-(dihydroxyamino)oxyhexyl 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 796.82 g/mol, XLogP of 4.94, 21 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(dihydroxyamino)oxyhexyl 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 70639387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).