1-[5-[4-[4-[2-[4-(dihydroxyamino)oxybutoxycarbonyloxy]ethoxy]-6-[1-[2-[2-(dihydroxyamino)oxyethoxy]ethoxycarbonyloxy]ethyl-[(5-propan-2-yl-2-pyridinyl)sulfonyl]amino]-5-(2-methoxyphenoxy)pyrimidin-2-yl]-2-pyridinyl]tetrazol-1-yl]ethyl 2-[2-(dihydroxyamino)oxyethoxy]ethyl carbonate

C46H62N12O25S — CID 88870329

IUPAC1-[5-[4-[4-[2-[4-(dihydroxyamino)oxybutoxycarbonyloxy]ethoxy]-6-[1-[2-[2-(dihydroxyamino)oxyethoxy]ethoxycarbonyloxy]ethyl-[(5-propan-2-yl-2-pyridinyl)sulfonyl]amino]-5-(2-methoxyphenoxy)pyrimidin-2-yl]-2-pyridinyl]tetrazol-1-yl]ethyl 2-[2-(dihydroxyamino)oxyethoxy]ethyl carbonate
SMILESCOc1ccccc1Oc1c(OCCOC(=O)OCCCCON(O)O)nc(-c2ccnc(-c3nnnn3C(C)OC(=O)OCCOCCON(O)O)c2)nc1N(C(C)OC(=O)OCCOCCON(O)O)S(=O)(=O)c1ccc(C(C)C)cn1
InChIInChI=1S/C46H62N12O25S/c1-30(2)34-12-13-38(48-29-34)84(68,69)55(32(4)82-46(61)77-23-19-72-21-27-80-58(66)67)42-39(83-37-11-7-6-10-36(37)70-5)43(73-24-25-75-44(59)74-16-8-9-17-78-56(62)63)50-40(49-42)33-14-15-47-35(28-33)41-51-52-53-54(41)31(3)81-45(60)76-22-18-71-20-26-79-57(64)65/h6-7,10-15,28-32,62-67H,8-9,16-27H2,1-5H3
InChIKeyVPTANRBDRUDWMF-UHFFFAOYSA-N
MW1215.13 g/mol
LogP4.26
Rot. Bonds37

About 1-[5-[4-[4-[2-[4-(dihydroxyamino)oxybutoxycarbonyloxy]ethoxy]-6-[1-[2-[2-(dihydroxyamino)oxyethoxy]ethoxycarbonyloxy]ethyl-[(5-propan-2-yl-2-pyridinyl)sulfonyl]amino]-5-(2-methoxyphenoxy)pyrimidin-2-yl]-2-pyridinyl]tetrazol-1-yl]ethyl 2-[2-(dihydroxyamino)oxyethoxy]ethyl carbonate

1-[5-[4-[4-[2-[4-(dihydroxyamino)oxybutoxycarbonyloxy]ethoxy]-6-[1-[2-[2-(dihydroxyamino)oxyethoxy]ethoxycarbonyloxy]ethyl-[(5-propan-2-yl-2-pyridinyl)sulfonyl]amino]-5-(2-methoxyphenoxy)pyrimidin-2-yl]-2-pyridinyl]tetrazol-1-yl]ethyl 2-[2-(dihydroxyamino)oxyethoxy]ethyl carbonate (PubChem CID 88870329) has the molecular formula C46H62N12O25S and a molecular weight of 1215.13 g/mol. Its IUPAC name is 1-[5-[4-[4-[2-[4-(dihydroxyamino)oxybutoxycarbonyloxy]ethoxy]-6-[1-[2-[2-(dihydroxyamino)oxyethoxy]ethoxycarbonyloxy]ethyl-[(5-propan-2-yl-2-pyridinyl)sulfonyl]amino]-5-(2-methoxyphenoxy)pyrimidin-2-yl]-2-pyridinyl]tetrazol-1-yl]ethyl 2-[2-(dihydroxyamino)oxyethoxy]ethyl carbonate.

Molecular Properties

Compound Name1-[5-[4-[4-[2-[4-(dihydroxyamino)oxybutoxycarbonyloxy]ethoxy]-6-[1-[2-[2-(dihydroxyamino)oxyethoxy]ethoxycarbonyloxy]ethyl-[(5-propan-2-yl-2-pyridinyl)sulfonyl]amino]-5-(2-methoxyphenoxy)pyrimidin-2-yl]-2-pyridinyl]tetrazol-1-yl]ethyl 2-[2-(dihydroxyamino)oxyethoxy]ethyl carbonate
PubChem CID88870329
Molecular FormulaC46H62N12O25S
Molecular Weight1215.13 g/mol
Exact Mass1214.37
IUPAC Name1-[5-[4-[4-[2-[4-(dihydroxyamino)oxybutoxycarbonyloxy]ethoxy]-6-[1-[2-[2-(dihydroxyamino)oxyethoxy]ethoxycarbonyloxy]ethyl-[(5-propan-2-yl-2-pyridinyl)sulfonyl]amino]-5-(2-methoxyphenoxy)pyrimidin-2-yl]-2-pyridinyl]tetrazol-1-yl]ethyl 2-[2-(dihydroxyamino)oxyethoxy]ethyl carbonate
SMILESCOc1ccccc1Oc1c(OCCOC(=O)OCCCCON(O)O)nc(-c2ccnc(-c3nnnn3C(C)OC(=O)OCCOCCON(O)O)c2)nc1N(C(C)OC(=O)OCCOCCON(O)O)S(=O)(=O)c1ccc(C(C)C)cn1
InChIInChI=1S/C46H62N12O25S/c1-30(2)34-12-13-38(48-29-34)84(68,69)55(32(4)82-46(61)77-23-19-72-21-27-80-58(66)67)42-39(83-37-11-7-6-10-36(37)70-5)43(73-24-25-75-44(59)74-16-8-9-17-78-56(62)63)50-40(49-42)33-14-15-47-35(28-33)41-51-52-53-54(41)31(3)81-45(60)76-22-18-71-20-26-79-57(64)65/h6-7,10-15,28-32,62-67H,8-9,16-27H2,1-5H3
InChIKeyVPTANRBDRUDWMF-UHFFFAOYSA-N
XLogP4.26
TPSA444.07 Ų
H-Bond Donors6
H-Bond Acceptors36
Rotatable Bonds37
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001215.13
LogP ≤ 54.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1036

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 1-[5-[4-[4-[2-[4-(dihydroxyamino)oxybutoxycarbonyloxy]ethoxy]-6-[1-[2-[2-(dihydroxyamino)oxyethoxy]ethoxycarbonyloxy]ethyl-[(5-propan-2-yl-2-pyridinyl)sulfonyl]amino]-5-(2-methoxyphenoxy)pyrimidin-2-yl]-2-pyridinyl]tetrazol-1-yl]ethyl 2-[2-(dihydroxyamino)oxyethoxy]ethyl carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-[4-[2-[4-(dihydroxyamino)oxybutoxycarbonyloxy]ethoxy]-6-[1-[2-[2-(dihydroxyamino)oxyethoxy]ethoxycarbonyloxy]ethyl-[(5-propan-2-yl-2-pyridinyl)sulfonyl]amino]-5-(2-methoxyphenoxy)pyrimidin-2-yl]-2-pyridinyl]tetrazol-1-yl]ethyl 2-[2-(dihydroxyamino)oxyethoxy]ethyl carbonate?
The IUPAC name of 1-[5-[4-[4-[2-[4-(dihydroxyamino)oxybutoxycarbonyloxy]ethoxy]-6-[1-[2-[2-(dihydroxyamino)oxyethoxy]ethoxycarbonyloxy]ethyl-[(5-propan-2-yl-2-pyridinyl)sulfonyl]amino]-5-(2-methoxyphenoxy)pyrimidin-2-yl]-2-pyridinyl]tetrazol-1-yl]ethyl 2-[2-(dihydroxyamino)oxyethoxy]ethyl carbonate (CID 88870329) is 1-[5-[4-[4-[2-[4-(dihydroxyamino)oxybutoxycarbonyloxy]ethoxy]-6-[1-[2-[2-(dihydroxyamino)oxyethoxy]ethoxycarbonyloxy]ethyl-[(5-propan-2-yl-2-pyridinyl)sulfonyl]amino]-5-(2-methoxyphenoxy)pyrimidin-2-yl]-2-pyridinyl]tetrazol-1-yl]ethyl 2-[2-(dihydroxyamino)oxyethoxy]ethyl carbonate.
What is the SMILES notation for 1-[5-[4-[4-[2-[4-(dihydroxyamino)oxybutoxycarbonyloxy]ethoxy]-6-[1-[2-[2-(dihydroxyamino)oxyethoxy]ethoxycarbonyloxy]ethyl-[(5-propan-2-yl-2-pyridinyl)sulfonyl]amino]-5-(2-methoxyphenoxy)pyrimidin-2-yl]-2-pyridinyl]tetrazol-1-yl]ethyl 2-[2-(dihydroxyamino)oxyethoxy]ethyl carbonate?
The canonical SMILES for 1-[5-[4-[4-[2-[4-(dihydroxyamino)oxybutoxycarbonyloxy]ethoxy]-6-[1-[2-[2-(dihydroxyamino)oxyethoxy]ethoxycarbonyloxy]ethyl-[(5-propan-2-yl-2-pyridinyl)sulfonyl]amino]-5-(2-methoxyphenoxy)pyrimidin-2-yl]-2-pyridinyl]tetrazol-1-yl]ethyl 2-[2-(dihydroxyamino)oxyethoxy]ethyl carbonate is COc1ccccc1Oc1c(OCCOC(=O)OCCCCON(O)O)nc(-c2ccnc(-c3nnnn3C(C)OC(=O)OCCOCCON(O)O)c2)nc1N(C(C)OC(=O)OCCOCCON(O)O)S(=O)(=O)c1ccc(C(C)C)cn1.
What is the InChIKey of 1-[5-[4-[4-[2-[4-(dihydroxyamino)oxybutoxycarbonyloxy]ethoxy]-6-[1-[2-[2-(dihydroxyamino)oxyethoxy]ethoxycarbonyloxy]ethyl-[(5-propan-2-yl-2-pyridinyl)sulfonyl]amino]-5-(2-methoxyphenoxy)pyrimidin-2-yl]-2-pyridinyl]tetrazol-1-yl]ethyl 2-[2-(dihydroxyamino)oxyethoxy]ethyl carbonate?
The InChIKey is VPTANRBDRUDWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H62N12O25S/c1-30(2)34-12-13-38(48-29-34)84(68,69)55(32(4)82-46(61)77-23-19-72-21-27-80-58(66)67)42-39(83-37-11-7-6-10-36(37)70-5)43(73-24-25-75-44(59)74-16-8-9-17-78-56(62)63)50-40(49-42)33-14-15-47-35(28-33)41-51-52-53-54(41)31(3)81-45(60)76-22-18-71-20-26-79-57(64)65/h6-7,10-15,28-32,62-67H,8-9,16-27H2,1-5H3.
What are the key properties of 1-[5-[4-[4-[2-[4-(dihydroxyamino)oxybutoxycarbonyloxy]ethoxy]-6-[1-[2-[2-(dihydroxyamino)oxyethoxy]ethoxycarbonyloxy]ethyl-[(5-propan-2-yl-2-pyridinyl)sulfonyl]amino]-5-(2-methoxyphenoxy)pyrimidin-2-yl]-2-pyridinyl]tetrazol-1-yl]ethyl 2-[2-(dihydroxyamino)oxyethoxy]ethyl carbonate?
1-[5-[4-[4-[2-[4-(dihydroxyamino)oxybutoxycarbonyloxy]ethoxy]-6-[1-[2-[2-(dihydroxyamino)oxyethoxy]ethoxycarbonyloxy]ethyl-[(5-propan-2-yl-2-pyridinyl)sulfonyl]amino]-5-(2-methoxyphenoxy)pyrimidin-2-yl]-2-pyridinyl]tetrazol-1-yl]ethyl 2-[2-(dihydroxyamino)oxyethoxy]ethyl carbonate has a molecular weight of 1215.13 g/mol, XLogP of 4.26, 37 rotatable bonds, 6 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-[4-[2-[4-(dihydroxyamino)oxybutoxycarbonyloxy]ethoxy]-6-[1-[2-[2-(dihydroxyamino)oxyethoxy]ethoxycarbonyloxy]ethyl-[(5-propan-2-yl-2-pyridinyl)sulfonyl]amino]-5-(2-methoxyphenoxy)pyrimidin-2-yl]-2-pyridinyl]tetrazol-1-yl]ethyl 2-[2-(dihydroxyamino)oxyethoxy]ethyl carbonate is sourced from PubChem (CID 88870329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).