(R)-2-[(Formyl-hydroxy-amino)-methyl]-hexanoic acid [5-amino-1-((S)-phenylcarbamoyl)-pentyl]-amide

C20H32N4O4 — CID 44396597

IUPAC(2R)-N-[(2S)-6-amino-1-anilino-1-oxohexan-2-yl]-2-[[formyl(hydroxy)amino]methyl]hexanamide
SMILESCCCC[C@H](CN(C=O)O)C(=O)N[C@@H](CCCCN)C(=O)NC1=CC=CC=C1
InChIInChI=1S/C20H32N4O4/c1-2-3-9-16(14-24(28)15-25)19(26)23-18(12-7-8-13-21)20(27)22-17-10-5-4-6-11-17/h4-6,10-11,15-16,18,28H,2-3,7-9,12-14,21H2,1H3,(H,22,27)(H,23,26)/t16-,18+/m1/s1
InChIKeyYKSIUQZREKHXCH-AEFFLSMTSA-N
MW392.50 g/mol
LogP1.60
Rot. Bonds13

About (R)-2-[(Formyl-hydroxy-amino)-methyl]-hexanoic acid [5-amino-1-((S)-phenylcarbamoyl)-pentyl]-amide

(R)-2-[(Formyl-hydroxy-amino)-methyl]-hexanoic acid [5-amino-1-((S)-phenylcarbamoyl)-pentyl]-amide (PubChem CID 44396597) has the molecular formula C20H32N4O4 and a molecular weight of 392.50 g/mol. Its IUPAC name is (2R)-N-[(2S)-6-amino-1-anilino-1-oxohexan-2-yl]-2-[[formyl(hydroxy)amino]methyl]hexanamide.

Molecular Properties

Compound Name(R)-2-[(Formyl-hydroxy-amino)-methyl]-hexanoic acid [5-amino-1-((S)-phenylcarbamoyl)-pentyl]-amide
PubChem CID44396597
Molecular FormulaC20H32N4O4
Molecular Weight392.50 g/mol
Exact Mass392.24
IUPAC Name(2R)-N-[(2S)-6-amino-1-anilino-1-oxohexan-2-yl]-2-[[formyl(hydroxy)amino]methyl]hexanamide
SMILESCCCC[C@H](CN(C=O)O)C(=O)N[C@@H](CCCCN)C(=O)NC1=CC=CC=C1
InChIInChI=1S/C20H32N4O4/c1-2-3-9-16(14-24(28)15-25)19(26)23-18(12-7-8-13-21)20(27)22-17-10-5-4-6-11-17/h4-6,10-11,15-16,18,28H,2-3,7-9,12-14,21H2,1H3,(H,22,27)(H,23,26)/t16-,18+/m1/s1
InChIKeyYKSIUQZREKHXCH-AEFFLSMTSA-N
XLogP1.60
TPSA125.00 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms28
Complexity469

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 51.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

D-Valyl-L-leucyl-L-lysine 4-nitroanilide
CID 10370341
inhibitor 32 [PMID: 29620892]
CID 133081969
(2S)-1-[(2S)-2-[(2S)-2-aminopropanamido]-3-methylbutanoyl]-N-phenylpyrrolidine-2-carboxamide
CID 23646334
(R)-N1-((S)-3,3-dimethyl-1-oxo-1-(phenylamino)butan-2-yl)-N4-hydroxy-2-(3-phenylpropyl)succinamide
CID 44368849
N-(1-anilino-3,3-dimethyl-1-oxobutan-2-yl)-N'-hydroxy-2-(3-phenylpropyl)butanediamide
CID 75018100
(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-phenyldiazinane-3-carboxamide
CID 155511457
(2S,3S,5RS)-N-hydroxy-5-(2-oxo-2-(pyrrolidin-1-yl)ethyl)-2-(4-phenylpiperazine-1-carbonyl)piperidine-3-carboxamide
CID 44583601
N-((2R,4S)-2-butyl-5-methyl-3-oxo-4-(3-phenylureido)hexyl)-N-hydroxyformamide
CID 53321866
(2R)-N-[(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-2-[[formyl(hydroxy)amino]methyl]hexanamide
CID 59902211
N~1~-(3-Aminobenzyl)-N~2~-[(2r)-2-(Hydroxycarbamoyl)-4-Methylpentanoyl]-L-Aspartamide
CID 5288566
(2S)-N-[(2S)-6-amino-1-(4-nitroanilino)-1-oxohexan-2-yl]-2-(sulfanylmethyl)hexanamide
CID 9978934
Octanedioic acid hydroxyamide (2-phenyl-1-phenylcarbamoyl-ethyl)-amide
CID 11090905

Frequently Asked Questions

What is the IUPAC name of (R)-2-[(Formyl-hydroxy-amino)-methyl]-hexanoic acid [5-amino-1-((S)-phenylcarbamoyl)-pentyl]-amide?
The IUPAC name of (R)-2-[(Formyl-hydroxy-amino)-methyl]-hexanoic acid [5-amino-1-((S)-phenylcarbamoyl)-pentyl]-amide (CID 44396597) is (2R)-N-[(2S)-6-amino-1-anilino-1-oxohexan-2-yl]-2-[[formyl(hydroxy)amino]methyl]hexanamide.
What is the SMILES notation for (R)-2-[(Formyl-hydroxy-amino)-methyl]-hexanoic acid [5-amino-1-((S)-phenylcarbamoyl)-pentyl]-amide?
The canonical SMILES for (R)-2-[(Formyl-hydroxy-amino)-methyl]-hexanoic acid [5-amino-1-((S)-phenylcarbamoyl)-pentyl]-amide is CCCC[C@H](CN(C=O)O)C(=O)N[C@@H](CCCCN)C(=O)NC1=CC=CC=C1.
What is the InChIKey of (R)-2-[(Formyl-hydroxy-amino)-methyl]-hexanoic acid [5-amino-1-((S)-phenylcarbamoyl)-pentyl]-amide?
The InChIKey is YKSIUQZREKHXCH-AEFFLSMTSA-N. The full InChI is InChI=1S/C20H32N4O4/c1-2-3-9-16(14-24(28)15-25)19(26)23-18(12-7-8-13-21)20(27)22-17-10-5-4-6-11-17/h4-6,10-11,15-16,18,28H,2-3,7-9,12-14,21H2,1H3,(H,22,27)(H,23,26)/t16-,18+/m1/s1.
What are the key properties of (R)-2-[(Formyl-hydroxy-amino)-methyl]-hexanoic acid [5-amino-1-((S)-phenylcarbamoyl)-pentyl]-amide?
(R)-2-[(Formyl-hydroxy-amino)-methyl]-hexanoic acid [5-amino-1-((S)-phenylcarbamoyl)-pentyl]-amide has a molecular weight of 392.50 g/mol, XLogP of 1.60, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-2-[(Formyl-hydroxy-amino)-methyl]-hexanoic acid [5-amino-1-((S)-phenylcarbamoyl)-pentyl]-amide is sourced from PubChem (CID 44396597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).