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

C46H52N6O10S2 — CID 71304795

IUPAC1-N,3-N-bis[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)NO)C(C)C)S(=O)(=O)c2ccc(-c3ccccc3)cc2)c1)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C46H52N6O10S2/c1-31(2)41(45(55)49-57)51(63(59,60)39-22-18-35(19-23-39)33-12-7-5-8-13-33)28-26-47-43(53)37-16-11-17-38(30-37)44(54)48-27-29-52(42(32(3)4)46(56)50-58)64(61,62)40-24-20-36(21-25-40)34-14-9-6-10-15-34/h5-25,30-32,41-42,57-58H,26-29H2,1-4H3,(H,47,53)(H,48,54)(H,49,55)(H,50,56)/t41-,42-/m1/s1
InChIKeyJPMXJRBHCOULJI-NCRNUEESSA-N
MW913.09 g/mol
LogP4.92
Rot. Bonds20

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

1-N,3-N-bis[2-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-phenylphenyl)sulfonylamino]ethyl]benzene-1,3-dicarboxamide (PubChem CID 71304795) has the molecular formula C46H52N6O10S2 and a molecular weight of 913.09 g/mol. Its IUPAC name is 1-N,3-N-bis[2-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-phenylphenyl)sulfonylamino]ethyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N,3-N-bis[2-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-phenylphenyl)sulfonylamino]ethyl]benzene-1,3-dicarboxamide
PubChem CID71304795
Molecular FormulaC46H52N6O10S2
Molecular Weight913.09 g/mol
Exact Mass912.32
IUPAC Name1-N,3-N-bis[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)NO)C(C)C)S(=O)(=O)c2ccc(-c3ccccc3)cc2)c1)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C46H52N6O10S2/c1-31(2)41(45(55)49-57)51(63(59,60)39-22-18-35(19-23-39)33-12-7-5-8-13-33)28-26-47-43(53)37-16-11-17-38(30-37)44(54)48-27-29-52(42(32(3)4)46(56)50-58)64(61,62)40-24-20-36(21-25-40)34-14-9-6-10-15-34/h5-25,30-32,41-42,57-58H,26-29H2,1-4H3,(H,47,53)(H,48,54)(H,49,55)(H,50,56)/t41-,42-/m1/s1
InChIKeyJPMXJRBHCOULJI-NCRNUEESSA-N
XLogP4.92
TPSA231.62 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500913.09
LogP ≤ 54.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N,N'-Bis(4-{[(3r)-3-[(Biphenyl-4-Ylsulfonyl)(Propan-2-Yloxy)amino]-4-(Hydroxyamino)-4-Oxobutyl]amino}-4-Oxobutyl)benzene-1,3-Dicarboxamide
CID 44402280
N,N'-Bis(2-[(Biphenyl-4ylsulfonyl)[(2r)-1-Hydroxy-3-Methyl-1-Oxobutan-2-Yl]-Amino]ethyl)benzene-1,3-Dicarboxamide
CID 71304794
N-[2-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-phenylphenyl)sulfonylamino]ethyl]benzamide
CID 134133460
N-[(3R)-4-(hydroxyamino)-4-oxo-3-[(4-phenylphenyl)sulfonyl-propan-2-yloxyamino]butyl]benzamide
CID 25102047
1-N,3-N-bis[4-[[(3R)-4-(hydroxyamino)-4-oxo-3-[(4-phenylphenyl)sulfonylamino]butyl]amino]-4-oxobutyl]benzene-1,3-dicarboxamide
CID 44601281
N-[(2S)-3,3-dimethyl-1-[[(2S)-1-[[(3S)-4-methyl-1,2-dioxo-1-[(4-sulfamoylphenyl)methylamino]pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]naphthalene-1-carboxamide
CID 71127989
2-{3-[4-(2,6-Dimethyl-benzenesulfonylaminocarbonyl)-benzenesulfonylamino]-2-oxo-6-phenyl-2H-pyridin-1-yl}-N-(3,3,3-trifluoro-1-isopropyl-2-oxo-propyl)-acetamide
CID 44308482
1-N,3-N-bis[(3R)-4-(hydroxyamino)-4-oxo-3-[(4-phenylphenyl)sulfonyl-propan-2-yloxyamino]butyl]benzene-1,3-dicarboxamide
CID 44402021
(2R)-2-[2-[[3-[2-[[(2R)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-(4-phenylphenyl)sulfonylamino]ethylcarbamoyl]benzoyl]amino]ethyl-(4-phenylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 134144890
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
1-N,3-N-bis[(3R)-4-(hydroxyamino)-4-oxo-3-[(4-phenylphenyl)sulfonylamino]butyl]benzene-1,3-dicarboxamide
CID 155515777
N-[2-(hydroxyamino)-2-oxo-1-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]-4-sulfamoylbenzamide
CID 155547815

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis[2-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-phenylphenyl)sulfonylamino]ethyl]benzene-1,3-dicarboxamide?
The IUPAC name of 1-N,3-N-bis[2-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-phenylphenyl)sulfonylamino]ethyl]benzene-1,3-dicarboxamide (CID 71304795) is 1-N,3-N-bis[2-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-phenylphenyl)sulfonylamino]ethyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N,3-N-bis[2-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-phenylphenyl)sulfonylamino]ethyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N,3-N-bis[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)NO)C(C)C)S(=O)(=O)c2ccc(-c3ccccc3)cc2)c1)S(=O)(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1-N,3-N-bis[2-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-phenylphenyl)sulfonylamino]ethyl]benzene-1,3-dicarboxamide?
The InChIKey is JPMXJRBHCOULJI-NCRNUEESSA-N. The full InChI is InChI=1S/C46H52N6O10S2/c1-31(2)41(45(55)49-57)51(63(59,60)39-22-18-35(19-23-39)33-12-7-5-8-13-33)28-26-47-43(53)37-16-11-17-38(30-37)44(54)48-27-29-52(42(32(3)4)46(56)50-58)64(61,62)40-24-20-36(21-25-40)34-14-9-6-10-15-34/h5-25,30-32,41-42,57-58H,26-29H2,1-4H3,(H,47,53)(H,48,54)(H,49,55)(H,50,56)/t41-,42-/m1/s1.
What are the key properties of 1-N,3-N-bis[2-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-phenylphenyl)sulfonylamino]ethyl]benzene-1,3-dicarboxamide?
1-N,3-N-bis[2-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-phenylphenyl)sulfonylamino]ethyl]benzene-1,3-dicarboxamide has a molecular weight of 913.09 g/mol, XLogP of 4.92, 20 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis[2-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-phenylphenyl)sulfonylamino]ethyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 71304795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).