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

C47H56N12O22S — CID 88870550

IUPAC2-[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
SMILESCOc1ccccc1Oc1c(OCCOC(=O)c2ccc(CON(O)O)cc2)nc(-c2ccnc(-c3nnnn3COC(=O)OCCCCON(O)O)c2)nc1N(COC(=O)OCCCCON(O)O)S(=O)(=O)c1ccc(C(C)C)cn1
InChIInChI=1S/C47H56N12O22S/c1-31(2)35-16-17-39(49-27-35)82(69,70)56(30-77-47(62)75-21-7-9-23-79-58(65)66)43-40(81-38-11-5-4-10-37(38)71-3)44(72-24-25-73-45(60)33-14-12-32(13-15-33)28-80-59(67)68)51-41(50-43)34-18-19-48-36(26-34)42-52-53-54-55(42)29-76-46(61)74-20-6-8-22-78-57(63)64/h4-5,10-19,26-27,31,63-68H,6-9,20-25,28-30H2,1-3H3
InChIKeyWDMJTLVIHQLDLN-UHFFFAOYSA-N
MW1173.09 g/mol
LogP5.26
Rot. Bonds33

About 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

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 (PubChem CID 88870550) has the molecular formula C47H56N12O22S and a molecular weight of 1173.09 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID88870550
Molecular FormulaC47H56N12O22S
Molecular Weight1173.09 g/mol
Exact Mass1172.34
IUPAC Name2-[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
SMILESCOc1ccccc1Oc1c(OCCOC(=O)c2ccc(CON(O)O)cc2)nc(-c2ccnc(-c3nnnn3COC(=O)OCCCCON(O)O)c2)nc1N(COC(=O)OCCCCON(O)O)S(=O)(=O)c1ccc(C(C)C)cn1
InChIInChI=1S/C47H56N12O22S/c1-31(2)35-16-17-39(49-27-35)82(69,70)56(30-77-47(62)75-21-7-9-23-79-58(65)66)43-40(81-38-11-5-4-10-37(38)71-3)44(72-24-25-73-45(60)33-14-12-32(13-15-33)28-80-59(67)68)51-41(50-43)34-18-19-48-36(26-34)42-52-53-54-55(42)29-76-46(61)74-20-6-8-22-78-57(63)64/h4-5,10-19,26-27,31,63-68H,6-9,20-25,28-30H2,1-3H3
InChIKeyWDMJTLVIHQLDLN-UHFFFAOYSA-N
XLogP5.26
TPSA416.38 Ų
H-Bond Donors6
H-Bond Acceptors33
Rotatable Bonds33
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001173.09
LogP ≤ 55.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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-(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccccc1Oc1c(OCCOC(=O)c2ccc(CON(O)O)cc2)nc(-c2ccnc(-c3nnnn3COC(=O)OCCCCON(O)O)c2)nc1N(COC(=O)OCCCCON(O)O)S(=O)(=O)c1ccc(C(C)C)cn1.
What is the InChIKey of 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?
The InChIKey is WDMJTLVIHQLDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H56N12O22S/c1-31(2)35-16-17-39(49-27-35)82(69,70)56(30-77-47(62)75-21-7-9-23-79-58(65)66)43-40(81-38-11-5-4-10-37(38)71-3)44(72-24-25-73-45(60)33-14-12-32(13-15-33)28-80-59(67)68)51-41(50-43)34-18-19-48-36(26-34)42-52-53-54-55(42)29-76-46(61)74-20-6-8-22-78-57(63)64/h4-5,10-19,26-27,31,63-68H,6-9,20-25,28-30H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 1173.09 g/mol, XLogP of 5.26, 33 rotatable bonds, 6 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 88870550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).