1-N,3-N-bis[2-[[(2R)-4-(1,3-dioxoisoindol-2-yl)-1-(hydroxyamino)-1-oxobutan-2-yl]-[4-(4-methoxyphenyl)phenyl]sulfonylamino]ethyl]benzene-1,3-dicarboxamide

C62H58N8O16S2 — CID 155541376

IUPAC1-N,3-N-bis[2-[[(2R)-4-(1,3-dioxoisoindol-2-yl)-1-(hydroxyamino)-1-oxobutan-2-yl]-[4-(4-methoxyphenyl)phenyl]sulfonylamino]ethyl]benzene-1,3-dicarboxamide
SMILESCOc1ccc(-c2ccc(S(=O)(=O)N(CCNC(=O)c3cccc(C(=O)NCCN([C@H](CCN4C(=O)c5ccccc5C4=O)C(=O)NO)S(=O)(=O)c4ccc(-c5ccc(OC)cc5)cc4)c3)[C@H](CCN3C(=O)c4ccccc4C3=O)C(=O)NO)cc2)cc1
InChIInChI=1S/C62H58N8O16S2/c1-85-45-22-14-39(15-23-45)41-18-26-47(27-19-41)87(81,82)69(53(57(73)65-79)30-34-67-59(75)49-10-3-4-11-50(49)60(67)76)36-32-63-55(71)43-8-7-9-44(38-43)56(72)64-33-37-70(88(83,84)48-28-20-42(21-29-48)40-16-24-46(86-2)25-17-40)54(58(74)66-80)31-35-68-61(77)51-12-5-6-13-52(51)62(68)78/h3-29,38,53-54,79-80H,30-37H2,1-2H3,(H,63,71)(H,64,72)(H,65,73)(H,66,74)/t53-,54-/m1/s1
InChIKeyDYMSXYKQOWNDKR-RDTHBMROSA-N
MW1235.32 g/mol
LogP5.00
Rot. Bonds26

About 1-N,3-N-bis[2-[[(2R)-4-(1,3-dioxoisoindol-2-yl)-1-(hydroxyamino)-1-oxobutan-2-yl]-[4-(4-methoxyphenyl)phenyl]sulfonylamino]ethyl]benzene-1,3-dicarboxamide

1-N,3-N-bis[2-[[(2R)-4-(1,3-dioxoisoindol-2-yl)-1-(hydroxyamino)-1-oxobutan-2-yl]-[4-(4-methoxyphenyl)phenyl]sulfonylamino]ethyl]benzene-1,3-dicarboxamide (PubChem CID 155541376) has the molecular formula C62H58N8O16S2 and a molecular weight of 1235.32 g/mol. Its IUPAC name is 1-N,3-N-bis[2-[[(2R)-4-(1,3-dioxoisoindol-2-yl)-1-(hydroxyamino)-1-oxobutan-2-yl]-[4-(4-methoxyphenyl)phenyl]sulfonylamino]ethyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N,3-N-bis[2-[[(2R)-4-(1,3-dioxoisoindol-2-yl)-1-(hydroxyamino)-1-oxobutan-2-yl]-[4-(4-methoxyphenyl)phenyl]sulfonylamino]ethyl]benzene-1,3-dicarboxamide
PubChem CID155541376
Molecular FormulaC62H58N8O16S2
Molecular Weight1235.32 g/mol
Exact Mass1234.34
IUPAC Name1-N,3-N-bis[2-[[(2R)-4-(1,3-dioxoisoindol-2-yl)-1-(hydroxyamino)-1-oxobutan-2-yl]-[4-(4-methoxyphenyl)phenyl]sulfonylamino]ethyl]benzene-1,3-dicarboxamide
SMILESCOc1ccc(-c2ccc(S(=O)(=O)N(CCNC(=O)c3cccc(C(=O)NCCN([C@H](CCN4C(=O)c5ccccc5C4=O)C(=O)NO)S(=O)(=O)c4ccc(-c5ccc(OC)cc5)cc4)c3)[C@H](CCN3C(=O)c4ccccc4C3=O)C(=O)NO)cc2)cc1
InChIInChI=1S/C62H58N8O16S2/c1-85-45-22-14-39(15-23-45)41-18-26-47(27-19-41)87(81,82)69(53(57(73)65-79)30-34-67-59(75)49-10-3-4-11-50(49)60(67)76)36-32-63-55(71)43-8-7-9-44(38-43)56(72)64-33-37-70(88(83,84)48-28-20-42(21-29-48)40-16-24-46(86-2)25-17-40)54(58(74)66-80)31-35-68-61(77)51-12-5-6-13-52(51)62(68)78/h3-29,38,53-54,79-80H,30-37H2,1-2H3,(H,63,71)(H,64,72)(H,65,73)(H,66,74)/t53-,54-/m1/s1
InChIKeyDYMSXYKQOWNDKR-RDTHBMROSA-N
XLogP5.00
TPSA324.84 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds26
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001235.32
LogP ≤ 55.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis[2-[[(2R)-4-(1,3-dioxoisoindol-2-yl)-1-(hydroxyamino)-1-oxobutan-2-yl]-[4-(4-methoxyphenyl)phenyl]sulfonylamino]ethyl]benzene-1,3-dicarboxamide?
The IUPAC name of 1-N,3-N-bis[2-[[(2R)-4-(1,3-dioxoisoindol-2-yl)-1-(hydroxyamino)-1-oxobutan-2-yl]-[4-(4-methoxyphenyl)phenyl]sulfonylamino]ethyl]benzene-1,3-dicarboxamide (CID 155541376) is 1-N,3-N-bis[2-[[(2R)-4-(1,3-dioxoisoindol-2-yl)-1-(hydroxyamino)-1-oxobutan-2-yl]-[4-(4-methoxyphenyl)phenyl]sulfonylamino]ethyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N,3-N-bis[2-[[(2R)-4-(1,3-dioxoisoindol-2-yl)-1-(hydroxyamino)-1-oxobutan-2-yl]-[4-(4-methoxyphenyl)phenyl]sulfonylamino]ethyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N,3-N-bis[2-[[(2R)-4-(1,3-dioxoisoindol-2-yl)-1-(hydroxyamino)-1-oxobutan-2-yl]-[4-(4-methoxyphenyl)phenyl]sulfonylamino]ethyl]benzene-1,3-dicarboxamide is COc1ccc(-c2ccc(S(=O)(=O)N(CCNC(=O)c3cccc(C(=O)NCCN([C@H](CCN4C(=O)c5ccccc5C4=O)C(=O)NO)S(=O)(=O)c4ccc(-c5ccc(OC)cc5)cc4)c3)[C@H](CCN3C(=O)c4ccccc4C3=O)C(=O)NO)cc2)cc1.
What is the InChIKey of 1-N,3-N-bis[2-[[(2R)-4-(1,3-dioxoisoindol-2-yl)-1-(hydroxyamino)-1-oxobutan-2-yl]-[4-(4-methoxyphenyl)phenyl]sulfonylamino]ethyl]benzene-1,3-dicarboxamide?
The InChIKey is DYMSXYKQOWNDKR-RDTHBMROSA-N. The full InChI is InChI=1S/C62H58N8O16S2/c1-85-45-22-14-39(15-23-45)41-18-26-47(27-19-41)87(81,82)69(53(57(73)65-79)30-34-67-59(75)49-10-3-4-11-50(49)60(67)76)36-32-63-55(71)43-8-7-9-44(38-43)56(72)64-33-37-70(88(83,84)48-28-20-42(21-29-48)40-16-24-46(86-2)25-17-40)54(58(74)66-80)31-35-68-61(77)51-12-5-6-13-52(51)62(68)78/h3-29,38,53-54,79-80H,30-37H2,1-2H3,(H,63,71)(H,64,72)(H,65,73)(H,66,74)/t53-,54-/m1/s1.
What are the key properties of 1-N,3-N-bis[2-[[(2R)-4-(1,3-dioxoisoindol-2-yl)-1-(hydroxyamino)-1-oxobutan-2-yl]-[4-(4-methoxyphenyl)phenyl]sulfonylamino]ethyl]benzene-1,3-dicarboxamide?
1-N,3-N-bis[2-[[(2R)-4-(1,3-dioxoisoindol-2-yl)-1-(hydroxyamino)-1-oxobutan-2-yl]-[4-(4-methoxyphenyl)phenyl]sulfonylamino]ethyl]benzene-1,3-dicarboxamide has a molecular weight of 1235.32 g/mol, XLogP of 5.00, 26 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis[2-[[(2R)-4-(1,3-dioxoisoindol-2-yl)-1-(hydroxyamino)-1-oxobutan-2-yl]-[4-(4-methoxyphenyl)phenyl]sulfonylamino]ethyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 155541376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).