2-[3-[2,2-bis[[3-[[1-[hydroxy(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropoxy]methyl]-3-[3-[4-(4-nitro-2,1,3-benzoxadiazol-7-yl)piperazin-1-yl]-3-oxopropoxy]propoxy]propanoylamino]-N-hydroxy-N-methyl-3-phenylpropanamide

C57H73N11O17 — CID 73161503

IUPAC2-[3-[2,2-bis[[3-[[1-[hydroxy(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropoxy]methyl]-3-[3-[4-(4-nitro-2,1,3-benzoxadiazol-7-yl)piperazin-1-yl]-3-oxopropoxy]propoxy]propanoylamino]-N-hydroxy-N-methyl-3-phenylpropanamide
SMILESCN(O)C(=O)C(Cc1ccccc1)NC(=O)CCOCC(COCCC(=O)NC(Cc1ccccc1)C(=O)N(C)O)(COCCC(=O)NC(Cc1ccccc1)C(=O)N(C)O)COCCC(=O)N1CCN(c2ccc([N+](=O)[O-])c3nonc23)CC1
InChIInChI=1S/C57H73N11O17/c1-63(76)54(73)43(33-40-13-7-4-8-14-40)58-48(69)21-29-81-36-57(37-82-30-22-49(70)59-44(55(74)64(2)77)34-41-15-9-5-10-16-41,38-83-31-23-50(71)60-45(56(75)65(3)78)35-42-17-11-6-12-18-42)39-84-32-24-51(72)67-27-25-66(26-28-67)46-19-20-47(68(79)80)53-52(46)61-85-62-53/h4-20,43-45,76-78H,21-39H2,1-3H3,(H,58,69)(H,59,70)(H,60,71)
InChIKeyRDYHCOBWXRSKMA-UHFFFAOYSA-N
MW1184.27 g/mol
LogP2.12
Rot. Bonds34

About 2-[3-[2,2-bis[[3-[[1-[hydroxy(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropoxy]methyl]-3-[3-[4-(4-nitro-2,1,3-benzoxadiazol-7-yl)piperazin-1-yl]-3-oxopropoxy]propoxy]propanoylamino]-N-hydroxy-N-methyl-3-phenylpropanamide

2-[3-[2,2-bis[[3-[[1-[hydroxy(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropoxy]methyl]-3-[3-[4-(4-nitro-2,1,3-benzoxadiazol-7-yl)piperazin-1-yl]-3-oxopropoxy]propoxy]propanoylamino]-N-hydroxy-N-methyl-3-phenylpropanamide (PubChem CID 73161503) has the molecular formula C57H73N11O17 and a molecular weight of 1184.27 g/mol. Its IUPAC name is 2-[3-[2,2-bis[[3-[[1-[hydroxy(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropoxy]methyl]-3-[3-[4-(4-nitro-2,1,3-benzoxadiazol-7-yl)piperazin-1-yl]-3-oxopropoxy]propoxy]propanoylamino]-N-hydroxy-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[3-[2,2-bis[[3-[[1-[hydroxy(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropoxy]methyl]-3-[3-[4-(4-nitro-2,1,3-benzoxadiazol-7-yl)piperazin-1-yl]-3-oxopropoxy]propoxy]propanoylamino]-N-hydroxy-N-methyl-3-phenylpropanamide
PubChem CID73161503
Molecular FormulaC57H73N11O17
Molecular Weight1184.27 g/mol
Exact Mass1183.52
IUPAC Name2-[3-[2,2-bis[[3-[[1-[hydroxy(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropoxy]methyl]-3-[3-[4-(4-nitro-2,1,3-benzoxadiazol-7-yl)piperazin-1-yl]-3-oxopropoxy]propoxy]propanoylamino]-N-hydroxy-N-methyl-3-phenylpropanamide
SMILESCN(O)C(=O)C(Cc1ccccc1)NC(=O)CCOCC(COCCC(=O)NC(Cc1ccccc1)C(=O)N(C)O)(COCCC(=O)NC(Cc1ccccc1)C(=O)N(C)O)COCCC(=O)N1CCN(c2ccc([N+](=O)[O-])c3nonc23)CC1
InChIInChI=1S/C57H73N11O17/c1-63(76)54(73)43(33-40-13-7-4-8-14-40)58-48(69)21-29-81-36-57(37-82-30-22-49(70)59-44(55(74)64(2)77)34-41-15-9-5-10-16-41,38-83-31-23-50(71)60-45(56(75)65(3)78)35-42-17-11-6-12-18-42)39-84-32-24-51(72)67-27-25-66(26-28-67)46-19-20-47(68(79)80)53-52(46)61-85-62-53/h4-20,43-45,76-78H,21-39H2,1-3H3,(H,58,69)(H,59,70)(H,60,71)
InChIKeyRDYHCOBWXRSKMA-UHFFFAOYSA-N
XLogP2.12
TPSA351.45 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds34
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001184.27
LogP ≤ 52.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 2-[3-[2,2-bis[[3-[[1-[hydroxy(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropoxy]methyl]-3-[3-[4-(4-nitro-2,1,3-benzoxadiazol-7-yl)piperazin-1-yl]-3-oxopropoxy]propoxy]propanoylamino]-N-hydroxy-N-methyl-3-phenylpropanamide with MolForge

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Related Compounds

3-[2,2-bis[[3-[[2-[hydroxy(methyl)amino]-2-oxoethyl]amino]-3-oxopropoxy]methyl]-3-[3-[4-(4-nitro-2,1,3-benzoxadiazol-7-yl)piperazin-1-yl]-3-oxopropoxy]propoxy]-N-[2-[hydroxy(methyl)amino]-2-oxoethyl]propanamide
CID 11981246
7-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-4-nitro-2,1,3-benzoxadiazole
CID 178177928
3-(2-methoxyethoxy)-N-[(2S)-1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl]propanamide
CID 95288338
4-methyl-1-(4-nitro-2,1,3-benzoxadiazol-7-yl)piperidin-4-ol
CID 80702708
4-(2-methoxyethoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]butan-1-one
CID 60567246
2-[4-(4-nitro-2,1,3-benzoxadiazol-7-yl)piperazin-1-yl]ethylhydrazine
CID 118930996
[2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 55397477
methyl 4-[4-[benzyl(methyl)carbamoyl]-1,4-diazepan-1-yl]-3-nitrobenzoate
CID 102015915
4-[4-[3-(3-methyl-4-nitrophenoxy)propanoyl]piperazin-1-yl]-3-nitrobenzaldehyde
CID 4742331
(2R)-N,N-dimethyl-3-phenyl-2-(3-pyridin-3-ylpropanoylamino)propanamide
CID 95617732
3-(3,4-dimethoxyphenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one
CID 26555992
1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one
CID 39715456

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2,2-bis[[3-[[1-[hydroxy(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropoxy]methyl]-3-[3-[4-(4-nitro-2,1,3-benzoxadiazol-7-yl)piperazin-1-yl]-3-oxopropoxy]propoxy]propanoylamino]-N-hydroxy-N-methyl-3-phenylpropanamide?
The IUPAC name of 2-[3-[2,2-bis[[3-[[1-[hydroxy(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropoxy]methyl]-3-[3-[4-(4-nitro-2,1,3-benzoxadiazol-7-yl)piperazin-1-yl]-3-oxopropoxy]propoxy]propanoylamino]-N-hydroxy-N-methyl-3-phenylpropanamide (CID 73161503) is 2-[3-[2,2-bis[[3-[[1-[hydroxy(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropoxy]methyl]-3-[3-[4-(4-nitro-2,1,3-benzoxadiazol-7-yl)piperazin-1-yl]-3-oxopropoxy]propoxy]propanoylamino]-N-hydroxy-N-methyl-3-phenylpropanamide.
What is the SMILES notation for 2-[3-[2,2-bis[[3-[[1-[hydroxy(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropoxy]methyl]-3-[3-[4-(4-nitro-2,1,3-benzoxadiazol-7-yl)piperazin-1-yl]-3-oxopropoxy]propoxy]propanoylamino]-N-hydroxy-N-methyl-3-phenylpropanamide?
The canonical SMILES for 2-[3-[2,2-bis[[3-[[1-[hydroxy(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropoxy]methyl]-3-[3-[4-(4-nitro-2,1,3-benzoxadiazol-7-yl)piperazin-1-yl]-3-oxopropoxy]propoxy]propanoylamino]-N-hydroxy-N-methyl-3-phenylpropanamide is CN(O)C(=O)C(Cc1ccccc1)NC(=O)CCOCC(COCCC(=O)NC(Cc1ccccc1)C(=O)N(C)O)(COCCC(=O)NC(Cc1ccccc1)C(=O)N(C)O)COCCC(=O)N1CCN(c2ccc([N+](=O)[O-])c3nonc23)CC1.
What is the InChIKey of 2-[3-[2,2-bis[[3-[[1-[hydroxy(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropoxy]methyl]-3-[3-[4-(4-nitro-2,1,3-benzoxadiazol-7-yl)piperazin-1-yl]-3-oxopropoxy]propoxy]propanoylamino]-N-hydroxy-N-methyl-3-phenylpropanamide?
The InChIKey is RDYHCOBWXRSKMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H73N11O17/c1-63(76)54(73)43(33-40-13-7-4-8-14-40)58-48(69)21-29-81-36-57(37-82-30-22-49(70)59-44(55(74)64(2)77)34-41-15-9-5-10-16-41,38-83-31-23-50(71)60-45(56(75)65(3)78)35-42-17-11-6-12-18-42)39-84-32-24-51(72)67-27-25-66(26-28-67)46-19-20-47(68(79)80)53-52(46)61-85-62-53/h4-20,43-45,76-78H,21-39H2,1-3H3,(H,58,69)(H,59,70)(H,60,71).
What are the key properties of 2-[3-[2,2-bis[[3-[[1-[hydroxy(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropoxy]methyl]-3-[3-[4-(4-nitro-2,1,3-benzoxadiazol-7-yl)piperazin-1-yl]-3-oxopropoxy]propoxy]propanoylamino]-N-hydroxy-N-methyl-3-phenylpropanamide?
2-[3-[2,2-bis[[3-[[1-[hydroxy(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropoxy]methyl]-3-[3-[4-(4-nitro-2,1,3-benzoxadiazol-7-yl)piperazin-1-yl]-3-oxopropoxy]propoxy]propanoylamino]-N-hydroxy-N-methyl-3-phenylpropanamide has a molecular weight of 1184.27 g/mol, XLogP of 2.12, 34 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2,2-bis[[3-[[1-[hydroxy(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropoxy]methyl]-3-[3-[4-(4-nitro-2,1,3-benzoxadiazol-7-yl)piperazin-1-yl]-3-oxopropoxy]propoxy]propanoylamino]-N-hydroxy-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 73161503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).