(2R)-5-(diaminomethylideneamino)-2-[[4-(3,5-dimethylphenoxy)-3-fluorophenyl]sulfonylamino]-N-hydroxypentanamide

C20H26FN5O5S — CID 10173993

IUPAC(2R)-5-(diaminomethylideneamino)-2-[[4-(3,5-dimethylphenoxy)-3-fluorophenyl]sulfonylamino]-N-hydroxypentanamide
SMILESCc1cc(C)cc(Oc2ccc(S(=O)(=O)N[C@H](CCCN=C(N)N)C(=O)NO)cc2F)c1
InChIInChI=1S/C20H26FN5O5S/c1-12-8-13(2)10-14(9-12)31-18-6-5-15(11-16(18)21)32(29,30)26-17(19(27)25-28)4-3-7-24-20(22)23/h5-6,8-11,17,26,28H,3-4,7H2,1-2H3,(H,25,27)(H4,22,23,24)/t17-/m1/s1
InChIKeyZELXBNSAHMEUAR-QGZVFWFLSA-N
MW467.52 g/mol
LogP1.44
Rot. Bonds10

About (2R)-5-(diaminomethylideneamino)-2-[[4-(3,5-dimethylphenoxy)-3-fluorophenyl]sulfonylamino]-N-hydroxypentanamide

(2R)-5-(diaminomethylideneamino)-2-[[4-(3,5-dimethylphenoxy)-3-fluorophenyl]sulfonylamino]-N-hydroxypentanamide (PubChem CID 10173993) has the molecular formula C20H26FN5O5S and a molecular weight of 467.52 g/mol. Its IUPAC name is (2R)-5-(diaminomethylideneamino)-2-[[4-(3,5-dimethylphenoxy)-3-fluorophenyl]sulfonylamino]-N-hydroxypentanamide.

Molecular Properties

Compound Name(2R)-5-(diaminomethylideneamino)-2-[[4-(3,5-dimethylphenoxy)-3-fluorophenyl]sulfonylamino]-N-hydroxypentanamide
PubChem CID10173993
Molecular FormulaC20H26FN5O5S
Molecular Weight467.52 g/mol
Exact Mass467.16
IUPAC Name(2R)-5-(diaminomethylideneamino)-2-[[4-(3,5-dimethylphenoxy)-3-fluorophenyl]sulfonylamino]-N-hydroxypentanamide
SMILESCc1cc(C)cc(Oc2ccc(S(=O)(=O)N[C@H](CCCN=C(N)N)C(=O)NO)cc2F)c1
InChIInChI=1S/C20H26FN5O5S/c1-12-8-13(2)10-14(9-12)31-18-6-5-15(11-16(18)21)32(29,30)26-17(19(27)25-28)4-3-7-24-20(22)23/h5-6,8-11,17,26,28H,3-4,7H2,1-2H3,(H,25,27)(H4,22,23,24)/t17-/m1/s1
InChIKeyZELXBNSAHMEUAR-QGZVFWFLSA-N
XLogP1.44
TPSA169.13 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 51.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[[4-(4-chlorophenoxy)-3-fluorophenyl]sulfonylamino]-5-(diaminomethylideneamino)-N-hydroxypentanamide
CID 10238779
methyl 2-[[5-(diaminomethylideneamino)-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]-3-methylbutanoate
CID 3702616
(2R)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-N-hydroxypentanamide
CID 87599423
3-[4-(aminomethyl)cyclohexyl]-2-[[3-fluoro-4-(4-fluorophenoxy)phenyl]sulfonylamino]-N-hydroxypropanamide
CID 87293282
amino (2R)-5-(diaminomethylideneamino)-2-[(4-phenoxyphenyl)sulfonylamino]pentanoate
CID 67562975
N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 142225285
methyl (2S)-5-(diaminomethylideneamino)-2-[(7-methoxynaphthalen-2-yl)sulfonylamino]pentanoate;molecular nitrogen;hydrochloride
CID 86735332
(2R)-5-(diaminomethylideneamino)-2-[[(2R)-3-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]pentanoic acid
CID 124527713
(2R)-6-amino-N-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]hexanamide
CID 20646766
(2R)-2-amino-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]pentanoic acid;(2R)-5-(diaminomethylideneamino)-2-[(3,5-difluoro-4-phenoxyphenyl)sulfonylamino]-N-hydroxypentanamide
CID 159430833
(2S)-2-(benzenesulfonamido)-5-(diaminomethylideneamino)pentanamide
CID 40548649
(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]pentanoic acid;dihydrate
CID 131665058

Frequently Asked Questions

What is the IUPAC name of (2R)-5-(diaminomethylideneamino)-2-[[4-(3,5-dimethylphenoxy)-3-fluorophenyl]sulfonylamino]-N-hydroxypentanamide?
The IUPAC name of (2R)-5-(diaminomethylideneamino)-2-[[4-(3,5-dimethylphenoxy)-3-fluorophenyl]sulfonylamino]-N-hydroxypentanamide (CID 10173993) is (2R)-5-(diaminomethylideneamino)-2-[[4-(3,5-dimethylphenoxy)-3-fluorophenyl]sulfonylamino]-N-hydroxypentanamide.
What is the SMILES notation for (2R)-5-(diaminomethylideneamino)-2-[[4-(3,5-dimethylphenoxy)-3-fluorophenyl]sulfonylamino]-N-hydroxypentanamide?
The canonical SMILES for (2R)-5-(diaminomethylideneamino)-2-[[4-(3,5-dimethylphenoxy)-3-fluorophenyl]sulfonylamino]-N-hydroxypentanamide is Cc1cc(C)cc(Oc2ccc(S(=O)(=O)N[C@H](CCCN=C(N)N)C(=O)NO)cc2F)c1.
What is the InChIKey of (2R)-5-(diaminomethylideneamino)-2-[[4-(3,5-dimethylphenoxy)-3-fluorophenyl]sulfonylamino]-N-hydroxypentanamide?
The InChIKey is ZELXBNSAHMEUAR-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H26FN5O5S/c1-12-8-13(2)10-14(9-12)31-18-6-5-15(11-16(18)21)32(29,30)26-17(19(27)25-28)4-3-7-24-20(22)23/h5-6,8-11,17,26,28H,3-4,7H2,1-2H3,(H,25,27)(H4,22,23,24)/t17-/m1/s1.
What are the key properties of (2R)-5-(diaminomethylideneamino)-2-[[4-(3,5-dimethylphenoxy)-3-fluorophenyl]sulfonylamino]-N-hydroxypentanamide?
(2R)-5-(diaminomethylideneamino)-2-[[4-(3,5-dimethylphenoxy)-3-fluorophenyl]sulfonylamino]-N-hydroxypentanamide has a molecular weight of 467.52 g/mol, XLogP of 1.44, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-(diaminomethylideneamino)-2-[[4-(3,5-dimethylphenoxy)-3-fluorophenyl]sulfonylamino]-N-hydroxypentanamide is sourced from PubChem (CID 10173993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).