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

C42H49N7O16S — CID 88870483

IUPAC2-[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
SMILESCOc1ccccc1Oc1c(OCCOC(=O)c2ccc(CON(O)O)cc2)nc(-c2ncccn2)nc1N(C(C)OC(=O)OCCCCON(O)O)S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C42H49N7O16S/c1-28(64-41(51)61-23-8-9-24-62-48(52)53)47(66(56,57)32-19-17-31(18-20-32)42(2,3)4)38-35(65-34-12-7-6-11-33(34)58-5)39(46-37(45-38)36-43-21-10-22-44-36)59-25-26-60-40(50)30-15-13-29(14-16-30)27-63-49(54)55/h6-7,10-22,28,52-55H,8-9,23-27H2,1-5H3
InChIKeyMFDPURZAJSEYBD-UHFFFAOYSA-N
MW939.95 g/mol
LogP6.27
Rot. Bonds23

About 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

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 (PubChem CID 88870483) has the molecular formula C42H49N7O16S and a molecular weight of 939.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID88870483
Molecular FormulaC42H49N7O16S
Molecular Weight939.95 g/mol
Exact Mass939.30
IUPAC Name2-[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
SMILESCOc1ccccc1Oc1c(OCCOC(=O)c2ccc(CON(O)O)cc2)nc(-c2ncccn2)nc1N(C(C)OC(=O)OCCCCON(O)O)S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C42H49N7O16S/c1-28(64-41(51)61-23-8-9-24-62-48(52)53)47(66(56,57)32-19-17-31(18-20-32)42(2,3)4)38-35(65-34-12-7-6-11-33(34)58-5)39(46-37(45-38)36-43-21-10-22-44-36)59-25-26-60-40(50)30-15-13-29(14-16-30)27-63-49(54)55/h6-7,10-22,28,52-55H,8-9,23-27H2,1-5H3
InChIKeyMFDPURZAJSEYBD-UHFFFAOYSA-N
XLogP6.27
TPSA284.32 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds23
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500939.95
LogP ≤ 56.27
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'}

Analyze 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 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccccc1Oc1c(OCCOC(=O)c2ccc(CON(O)O)cc2)nc(-c2ncccn2)nc1N(C(C)OC(=O)OCCCCON(O)O)S(=O)(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 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?
The InChIKey is MFDPURZAJSEYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H49N7O16S/c1-28(64-41(51)61-23-8-9-24-62-48(52)53)47(66(56,57)32-19-17-31(18-20-32)42(2,3)4)38-35(65-34-12-7-6-11-33(34)58-5)39(46-37(45-38)36-43-21-10-22-44-36)59-25-26-60-40(50)30-15-13-29(14-16-30)27-63-49(54)55/h6-7,10-22,28,52-55H,8-9,23-27H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 939.95 g/mol, XLogP of 6.27, 23 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-[1-[4-(dihydroxyamino)oxybutoxycarbonyloxy]ethyl]amino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethyl 4-[(dihydroxyamino)oxymethyl]benzoate is sourced from PubChem (CID 88870483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).