2-[6-[(4-tert-butylphenyl)sulfonyl-[4-(dihydroxyamino)oxybutoxycarbonyloxymethyl]amino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl 4-(dihydroxyamino)oxybutanoate

C37H47N7O16S — CID 70639360

IUPAC2-[6-[(4-tert-butylphenyl)sulfonyl-[4-(dihydroxyamino)oxybutoxycarbonyloxymethyl]amino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl 4-(dihydroxyamino)oxybutanoate
SMILESCOc1ccccc1Oc1c(OCCOC(=O)CCCON(O)O)nc(-c2ncccn2)nc1N(COC(=O)OCCCCON(O)O)S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C37H47N7O16S/c1-37(2,3)26-14-16-27(17-15-26)61(51,52)42(25-57-36(46)56-20-7-8-21-58-43(47)48)34-31(60-29-12-6-5-11-28(29)53-4)35(41-33(40-34)32-38-18-10-19-39-32)55-24-23-54-30(45)13-9-22-59-44(49)50/h5-6,10-12,14-19,47-50H,7-9,13,20-25H2,1-4H3
InChIKeyWAVYKMRGMRONSW-UHFFFAOYSA-N
MW877.88 g/mol
LogP4.84
Rot. Bonds24

About 2-[6-[(4-tert-butylphenyl)sulfonyl-[4-(dihydroxyamino)oxybutoxycarbonyloxymethyl]amino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl 4-(dihydroxyamino)oxybutanoate

2-[6-[(4-tert-butylphenyl)sulfonyl-[4-(dihydroxyamino)oxybutoxycarbonyloxymethyl]amino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl 4-(dihydroxyamino)oxybutanoate (PubChem CID 70639360) has the molecular formula C37H47N7O16S and a molecular weight of 877.88 g/mol. Its IUPAC name is 2-[6-[(4-tert-butylphenyl)sulfonyl-[4-(dihydroxyamino)oxybutoxycarbonyloxymethyl]amino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl 4-(dihydroxyamino)oxybutanoate.

Molecular Properties

Compound Name2-[6-[(4-tert-butylphenyl)sulfonyl-[4-(dihydroxyamino)oxybutoxycarbonyloxymethyl]amino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl 4-(dihydroxyamino)oxybutanoate
PubChem CID70639360
Molecular FormulaC37H47N7O16S
Molecular Weight877.88 g/mol
Exact Mass877.28
IUPAC Name2-[6-[(4-tert-butylphenyl)sulfonyl-[4-(dihydroxyamino)oxybutoxycarbonyloxymethyl]amino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl 4-(dihydroxyamino)oxybutanoate
SMILESCOc1ccccc1Oc1c(OCCOC(=O)CCCON(O)O)nc(-c2ncccn2)nc1N(COC(=O)OCCCCON(O)O)S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C37H47N7O16S/c1-37(2,3)26-14-16-27(17-15-26)61(51,52)42(25-57-36(46)56-20-7-8-21-58-43(47)48)34-31(60-29-12-6-5-11-28(29)53-4)35(41-33(40-34)32-38-18-10-19-39-32)55-24-23-54-30(45)13-9-22-59-44(49)50/h5-6,10-12,14-19,47-50H,7-9,13,20-25H2,1-4H3
InChIKeyWAVYKMRGMRONSW-UHFFFAOYSA-N
XLogP4.84
TPSA284.32 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds24
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.88
LogP ≤ 54.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'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'}

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Related Compounds

2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl 5-(dihydroxyamino)oxypentanoate
CID 70639342
2-[6-[butoxycarbonyloxymethyl-(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl (3-methylphenyl) carbonate;uranium
CID 163491263
2-[6-[(4-tert-butylphenyl)sulfonyl-[1-[4-(dihydroxyamino)oxybutoxycarbonyloxy]ethyl]amino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl 4-[(dihydroxyamino)oxymethyl]benzoate
CID 88870483
[2-[4-[[6-[2-[4-(dihydroxyamino)oxybutoxycarbonyloxy]ethoxy]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]sulfamoyl]phenyl]-2-methylpropyl] 4-(dihydroxyamino)oxybutyl carbonate
CID 70639583
2-[2-(dihydroxyamino)oxyethoxy]ethyl [[6-methoxy-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]-[(5-methyl-2-pyridinyl)sulfonyl]amino]methyl carbonate
CID 70639390
4-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxybutanoic acid
CID 18327376
2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl N-pyridin-4-ylcarbamate
CID 54554341
2-[6-[4-(dihydroxyamino)oxybutoxycarbonyloxymethyl-[(5-propan-2-yl-2-pyridinyl)sulfonyl]amino]-2-[2-[1-[4-(dihydroxyamino)oxybutoxycarbonyloxymethyl]tetrazol-5-yl]-4-pyridinyl]-5-(2-methoxyphenoxy)pyrimidin-4-yl]oxyethyl 4-[(dihydroxyamino)oxymethyl]benzoate
CID 88870550
2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl [4-(nitrooxymethyl)phenyl] carbonate
CID 25093950
Bosentan potassium
CID 66744754
methyl 2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyacetate
CID 18327453
4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide;hydrochloride
CID 44514424

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(4-tert-butylphenyl)sulfonyl-[4-(dihydroxyamino)oxybutoxycarbonyloxymethyl]amino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl 4-(dihydroxyamino)oxybutanoate?
The IUPAC name of 2-[6-[(4-tert-butylphenyl)sulfonyl-[4-(dihydroxyamino)oxybutoxycarbonyloxymethyl]amino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl 4-(dihydroxyamino)oxybutanoate (CID 70639360) is 2-[6-[(4-tert-butylphenyl)sulfonyl-[4-(dihydroxyamino)oxybutoxycarbonyloxymethyl]amino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl 4-(dihydroxyamino)oxybutanoate.
What is the SMILES notation for 2-[6-[(4-tert-butylphenyl)sulfonyl-[4-(dihydroxyamino)oxybutoxycarbonyloxymethyl]amino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl 4-(dihydroxyamino)oxybutanoate?
The canonical SMILES for 2-[6-[(4-tert-butylphenyl)sulfonyl-[4-(dihydroxyamino)oxybutoxycarbonyloxymethyl]amino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl 4-(dihydroxyamino)oxybutanoate is COc1ccccc1Oc1c(OCCOC(=O)CCCON(O)O)nc(-c2ncccn2)nc1N(COC(=O)OCCCCON(O)O)S(=O)(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-[6-[(4-tert-butylphenyl)sulfonyl-[4-(dihydroxyamino)oxybutoxycarbonyloxymethyl]amino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl 4-(dihydroxyamino)oxybutanoate?
The InChIKey is WAVYKMRGMRONSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47N7O16S/c1-37(2,3)26-14-16-27(17-15-26)61(51,52)42(25-57-36(46)56-20-7-8-21-58-43(47)48)34-31(60-29-12-6-5-11-28(29)53-4)35(41-33(40-34)32-38-18-10-19-39-32)55-24-23-54-30(45)13-9-22-59-44(49)50/h5-6,10-12,14-19,47-50H,7-9,13,20-25H2,1-4H3.
What are the key properties of 2-[6-[(4-tert-butylphenyl)sulfonyl-[4-(dihydroxyamino)oxybutoxycarbonyloxymethyl]amino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl 4-(dihydroxyamino)oxybutanoate?
2-[6-[(4-tert-butylphenyl)sulfonyl-[4-(dihydroxyamino)oxybutoxycarbonyloxymethyl]amino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl 4-(dihydroxyamino)oxybutanoate has a molecular weight of 877.88 g/mol, XLogP of 4.84, 24 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(4-tert-butylphenyl)sulfonyl-[4-(dihydroxyamino)oxybutoxycarbonyloxymethyl]amino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl 4-(dihydroxyamino)oxybutanoate is sourced from PubChem (CID 70639360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).