3-N-[2-[[(2R)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-(4-phenylphenyl)sulfonylamino]ethyl]-1-N-[2-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-phenylphenyl)sulfonylamino]ethyl]benzene-1,3-dicarboxamide

C48H56N6O9S2 — CID 134145328

IUPAC3-N-[2-[[(2R)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-(4-phenylphenyl)sulfonylamino]ethyl]-1-N-[2-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-phenylphenyl)sulfonylamino]ethyl]benzene-1,3-dicarboxamide
SMILESCC(C)[C@H](C(=O)NO)N(CCNC(=O)c1cccc(C(=O)NCCN([C@@H](C(=O)N(C)C)C(C)C)S(=O)(=O)c2ccc(-c3ccccc3)cc2)c1)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C48H56N6O9S2/c1-33(2)43(47(57)51-59)53(64(60,61)41-24-20-37(21-25-41)35-14-9-7-10-15-35)30-28-49-45(55)39-18-13-19-40(32-39)46(56)50-29-31-54(44(34(3)4)48(58)52(5)6)65(62,63)42-26-22-38(23-27-42)36-16-11-8-12-17-36/h7-27,32-34,43-44,59H,28-31H2,1-6H3,(H,49,55)(H,50,56)(H,51,57)/t43-,44-/m1/s1
InChIKeyKREIDOPERSNSKP-NDOUMJCMSA-N
MW925.14 g/mol
LogP5.50
Rot. Bonds20

About 3-N-[2-[[(2R)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-(4-phenylphenyl)sulfonylamino]ethyl]-1-N-[2-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-phenylphenyl)sulfonylamino]ethyl]benzene-1,3-dicarboxamide

3-N-[2-[[(2R)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-(4-phenylphenyl)sulfonylamino]ethyl]-1-N-[2-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-phenylphenyl)sulfonylamino]ethyl]benzene-1,3-dicarboxamide (PubChem CID 134145328) has the molecular formula C48H56N6O9S2 and a molecular weight of 925.14 g/mol. Its IUPAC name is 3-N-[2-[[(2R)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-(4-phenylphenyl)sulfonylamino]ethyl]-1-N-[2-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-phenylphenyl)sulfonylamino]ethyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-[2-[[(2R)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-(4-phenylphenyl)sulfonylamino]ethyl]-1-N-[2-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-phenylphenyl)sulfonylamino]ethyl]benzene-1,3-dicarboxamide
PubChem CID134145328
Molecular FormulaC48H56N6O9S2
Molecular Weight925.14 g/mol
Exact Mass924.36
IUPAC Name3-N-[2-[[(2R)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-(4-phenylphenyl)sulfonylamino]ethyl]-1-N-[2-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-phenylphenyl)sulfonylamino]ethyl]benzene-1,3-dicarboxamide
SMILESCC(C)[C@H](C(=O)NO)N(CCNC(=O)c1cccc(C(=O)NCCN([C@@H](C(=O)N(C)C)C(C)C)S(=O)(=O)c2ccc(-c3ccccc3)cc2)c1)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C48H56N6O9S2/c1-33(2)43(47(57)51-59)53(64(60,61)41-24-20-37(21-25-41)35-14-9-7-10-15-35)30-28-49-45(55)39-18-13-19-40(32-39)46(56)50-29-31-54(44(34(3)4)48(58)52(5)6)65(62,63)42-26-22-38(23-27-42)36-16-11-8-12-17-36/h7-27,32-34,43-44,59H,28-31H2,1-6H3,(H,49,55)(H,50,56)(H,51,57)/t43-,44-/m1/s1
InChIKeyKREIDOPERSNSKP-NDOUMJCMSA-N
XLogP5.50
TPSA202.60 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500925.14
LogP ≤ 55.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-N-[2-[[(2R)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-(4-phenylphenyl)sulfonylamino]ethyl]-1-N-[2-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-phenylphenyl)sulfonylamino]ethyl]benzene-1,3-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-N-[2-[[(2R)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-(4-phenylphenyl)sulfonylamino]ethyl]-1-N-[2-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-phenylphenyl)sulfonylamino]ethyl]benzene-1,3-dicarboxamide?
The IUPAC name of 3-N-[2-[[(2R)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-(4-phenylphenyl)sulfonylamino]ethyl]-1-N-[2-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-phenylphenyl)sulfonylamino]ethyl]benzene-1,3-dicarboxamide (CID 134145328) is 3-N-[2-[[(2R)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-(4-phenylphenyl)sulfonylamino]ethyl]-1-N-[2-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-phenylphenyl)sulfonylamino]ethyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 3-N-[2-[[(2R)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-(4-phenylphenyl)sulfonylamino]ethyl]-1-N-[2-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-phenylphenyl)sulfonylamino]ethyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 3-N-[2-[[(2R)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-(4-phenylphenyl)sulfonylamino]ethyl]-1-N-[2-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-phenylphenyl)sulfonylamino]ethyl]benzene-1,3-dicarboxamide is CC(C)[C@H](C(=O)NO)N(CCNC(=O)c1cccc(C(=O)NCCN([C@@H](C(=O)N(C)C)C(C)C)S(=O)(=O)c2ccc(-c3ccccc3)cc2)c1)S(=O)(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 3-N-[2-[[(2R)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-(4-phenylphenyl)sulfonylamino]ethyl]-1-N-[2-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-phenylphenyl)sulfonylamino]ethyl]benzene-1,3-dicarboxamide?
The InChIKey is KREIDOPERSNSKP-NDOUMJCMSA-N. The full InChI is InChI=1S/C48H56N6O9S2/c1-33(2)43(47(57)51-59)53(64(60,61)41-24-20-37(21-25-41)35-14-9-7-10-15-35)30-28-49-45(55)39-18-13-19-40(32-39)46(56)50-29-31-54(44(34(3)4)48(58)52(5)6)65(62,63)42-26-22-38(23-27-42)36-16-11-8-12-17-36/h7-27,32-34,43-44,59H,28-31H2,1-6H3,(H,49,55)(H,50,56)(H,51,57)/t43-,44-/m1/s1.
What are the key properties of 3-N-[2-[[(2R)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-(4-phenylphenyl)sulfonylamino]ethyl]-1-N-[2-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-phenylphenyl)sulfonylamino]ethyl]benzene-1,3-dicarboxamide?
3-N-[2-[[(2R)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-(4-phenylphenyl)sulfonylamino]ethyl]-1-N-[2-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-phenylphenyl)sulfonylamino]ethyl]benzene-1,3-dicarboxamide has a molecular weight of 925.14 g/mol, XLogP of 5.50, 20 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[2-[[(2R)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-(4-phenylphenyl)sulfonylamino]ethyl]-1-N-[2-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-phenylphenyl)sulfonylamino]ethyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 134145328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).