(2S,3R)-N,3-dihydroxy-2-[(4-phenylphenyl)methylamino]butanamide;hydroxylamine;methane;methyl (2S,3R)-3-hydroxy-2-[(4-phenylphenyl)methylamino]butanoate;4-phenylbenzaldehyde;hydrochloride

C51H67ClN4O8 — CID 158451181

IUPAC(2S,3R)-N,3-dihydroxy-2-[(4-phenylphenyl)methylamino]butanamide;hydroxylamine;methane;methyl (2S,3R)-3-hydroxy-2-[(4-phenylphenyl)methylamino]butanoate;4-phenylbenzaldehyde;hydrochloride
SMILESC.C.C.COC(=O)[C@@H](NCc1ccc(-c2ccccc2)cc1)[C@@H](C)O.C[C@@H](O)[C@H](NCc1ccc(-c2ccccc2)cc1)C(=O)NO.Cl.NO.O=Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C18H21NO3.C17H20N2O3.C13H10O.3CH4.ClH.H3NO/c1-13(20)17(18(21)22-2)19-12-14-8-10-16(11-9-14)15-6-4-3-5-7-15;1-12(20)16(17(21)19-22)18-11-13-7-9-15(10-8-13)14-5-3-2-4-6-14;14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12;;;;;1-2/h3-11,13,17,19-20H,12H2,1-2H3;2-10,12,16,18,20,22H,11H2,1H3,(H,19,21);1-10H;3*1H4;1H;2H,1H2/t13-,17+;12-,16+;;;;;;/m11....../s1
InChIKeyDZJGNNABFOOTND-SBZGXFLJSA-N
MW899.57 g/mol
LogP8.89
Rot. Bonds14

About (2S,3R)-N,3-dihydroxy-2-[(4-phenylphenyl)methylamino]butanamide;hydroxylamine;methane;methyl (2S,3R)-3-hydroxy-2-[(4-phenylphenyl)methylamino]butanoate;4-phenylbenzaldehyde;hydrochloride

(2S,3R)-N,3-dihydroxy-2-[(4-phenylphenyl)methylamino]butanamide;hydroxylamine;methane;methyl (2S,3R)-3-hydroxy-2-[(4-phenylphenyl)methylamino]butanoate;4-phenylbenzaldehyde;hydrochloride (PubChem CID 158451181) has the molecular formula C51H67ClN4O8 and a molecular weight of 899.57 g/mol. Its IUPAC name is (2S,3R)-N,3-dihydroxy-2-[(4-phenylphenyl)methylamino]butanamide;hydroxylamine;methane;methyl (2S,3R)-3-hydroxy-2-[(4-phenylphenyl)methylamino]butanoate;4-phenylbenzaldehyde;hydrochloride.

Molecular Properties

Compound Name(2S,3R)-N,3-dihydroxy-2-[(4-phenylphenyl)methylamino]butanamide;hydroxylamine;methane;methyl (2S,3R)-3-hydroxy-2-[(4-phenylphenyl)methylamino]butanoate;4-phenylbenzaldehyde;hydrochloride
PubChem CID158451181
Molecular FormulaC51H67ClN4O8
Molecular Weight899.57 g/mol
Exact Mass898.46
IUPAC Name(2S,3R)-N,3-dihydroxy-2-[(4-phenylphenyl)methylamino]butanamide;hydroxylamine;methane;methyl (2S,3R)-3-hydroxy-2-[(4-phenylphenyl)methylamino]butanoate;4-phenylbenzaldehyde;hydrochloride
SMILESC.C.C.COC(=O)[C@@H](NCc1ccc(-c2ccccc2)cc1)[C@@H](C)O.C[C@@H](O)[C@H](NCc1ccc(-c2ccccc2)cc1)C(=O)NO.Cl.NO.O=Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C18H21NO3.C17H20N2O3.C13H10O.3CH4.ClH.H3NO/c1-13(20)17(18(21)22-2)19-12-14-8-10-16(11-9-14)15-6-4-3-5-7-15;1-12(20)16(17(21)19-22)18-11-13-7-9-15(10-8-13)14-5-3-2-4-6-14;14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12;;;;;1-2/h3-11,13,17,19-20H,12H2,1-2H3;2-10,12,16,18,20,22H,11H2,1H3,(H,19,21);1-10H;3*1H4;1H;2H,1H2/t13-,17+;12-,16+;;;;;;/m11....../s1
InChIKeyDZJGNNABFOOTND-SBZGXFLJSA-N
XLogP8.89
TPSA203.47 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500899.57
LogP ≤ 58.89
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2S,3R)-N,3-dihydroxy-2-[(4-phenylphenyl)methylamino]butanamide;hydroxylamine;methane;methyl (2S,3R)-3-hydroxy-2-[(4-phenylphenyl)methylamino]butanoate;4-phenylbenzaldehyde;hydrochloride with MolForge

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Related Compounds

(2S,3R)-N,3-dihydroxy-2-[[4-(2-phenylethynyl)phenyl]methylamino]butanamide
CID 59697419
4-[[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]amino]methyl]benzoic acid
CID 87783224
(2S,3R)-3-hydroxy-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-2-[[2-(4-phenylphenyl)acetyl]amino]butanamide;methane
CID 158810597
(2S,3R)-3-hydroxy-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-2-[[2-(4-phenylphenyl)acetyl]amino]butanamide
CID 59697972
methyl (2S)-2-(benzylamino)-3-methylbutanoate;hydrochloride
CID 56777091
benzaldehyde;methane;methyl (2R)-2-aminopropanoate;methyl (2R)-2-(benzylamino)propanoate;hydrochloride
CID 157166135
methyl (2R,3S)-3-hydroxy-2-(naphthalen-2-ylmethylamino)butanoate
CID 129401896
3-methyl-2-[(4-phenylphenyl)methylamino]pentanamide
CID 77328442
(2S)-3-amino-N-hydroxy-2-[(4-phenylphenyl)methylamino]propanamide
CID 59697068
3-methyl-2-[(4-phenylphenyl)methylamino]butanoic acid
CID 43468629
methyl (2S)-2-(benzylamino)-3-methylpentanoate
CID 71027070
methyl (2S,3S)-3-hydroxy-2-[(2-methoxyphenyl)methylamino]butanoate
CID 99791945

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N,3-dihydroxy-2-[(4-phenylphenyl)methylamino]butanamide;hydroxylamine;methane;methyl (2S,3R)-3-hydroxy-2-[(4-phenylphenyl)methylamino]butanoate;4-phenylbenzaldehyde;hydrochloride?
The IUPAC name of (2S,3R)-N,3-dihydroxy-2-[(4-phenylphenyl)methylamino]butanamide;hydroxylamine;methane;methyl (2S,3R)-3-hydroxy-2-[(4-phenylphenyl)methylamino]butanoate;4-phenylbenzaldehyde;hydrochloride (CID 158451181) is (2S,3R)-N,3-dihydroxy-2-[(4-phenylphenyl)methylamino]butanamide;hydroxylamine;methane;methyl (2S,3R)-3-hydroxy-2-[(4-phenylphenyl)methylamino]butanoate;4-phenylbenzaldehyde;hydrochloride.
What is the SMILES notation for (2S,3R)-N,3-dihydroxy-2-[(4-phenylphenyl)methylamino]butanamide;hydroxylamine;methane;methyl (2S,3R)-3-hydroxy-2-[(4-phenylphenyl)methylamino]butanoate;4-phenylbenzaldehyde;hydrochloride?
The canonical SMILES for (2S,3R)-N,3-dihydroxy-2-[(4-phenylphenyl)methylamino]butanamide;hydroxylamine;methane;methyl (2S,3R)-3-hydroxy-2-[(4-phenylphenyl)methylamino]butanoate;4-phenylbenzaldehyde;hydrochloride is C.C.C.COC(=O)[C@@H](NCc1ccc(-c2ccccc2)cc1)[C@@H](C)O.C[C@@H](O)[C@H](NCc1ccc(-c2ccccc2)cc1)C(=O)NO.Cl.NO.O=Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of (2S,3R)-N,3-dihydroxy-2-[(4-phenylphenyl)methylamino]butanamide;hydroxylamine;methane;methyl (2S,3R)-3-hydroxy-2-[(4-phenylphenyl)methylamino]butanoate;4-phenylbenzaldehyde;hydrochloride?
The InChIKey is DZJGNNABFOOTND-SBZGXFLJSA-N. The full InChI is InChI=1S/C18H21NO3.C17H20N2O3.C13H10O.3CH4.ClH.H3NO/c1-13(20)17(18(21)22-2)19-12-14-8-10-16(11-9-14)15-6-4-3-5-7-15;1-12(20)16(17(21)19-22)18-11-13-7-9-15(10-8-13)14-5-3-2-4-6-14;14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12;;;;;1-2/h3-11,13,17,19-20H,12H2,1-2H3;2-10,12,16,18,20,22H,11H2,1H3,(H,19,21);1-10H;3*1H4;1H;2H,1H2/t13-,17+;12-,16+;;;;;;/m11....../s1.
What are the key properties of (2S,3R)-N,3-dihydroxy-2-[(4-phenylphenyl)methylamino]butanamide;hydroxylamine;methane;methyl (2S,3R)-3-hydroxy-2-[(4-phenylphenyl)methylamino]butanoate;4-phenylbenzaldehyde;hydrochloride?
(2S,3R)-N,3-dihydroxy-2-[(4-phenylphenyl)methylamino]butanamide;hydroxylamine;methane;methyl (2S,3R)-3-hydroxy-2-[(4-phenylphenyl)methylamino]butanoate;4-phenylbenzaldehyde;hydrochloride has a molecular weight of 899.57 g/mol, XLogP of 8.89, 14 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N,3-dihydroxy-2-[(4-phenylphenyl)methylamino]butanamide;hydroxylamine;methane;methyl (2S,3R)-3-hydroxy-2-[(4-phenylphenyl)methylamino]butanoate;4-phenylbenzaldehyde;hydrochloride is sourced from PubChem (CID 158451181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).