(2S)-N'-hydroxy-N-(4-methylphenyl)-2-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]octanediamide

C20H28N4O5 — CID 72947045

IUPAC(2S)-N'-hydroxy-N-(4-methylphenyl)-2-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]octanediamide
SMILESCc1ccc(NC(=O)[C@H](CCCCCC(=O)NO)NC(=O)[C@H]2CCC(=O)N2)cc1
InChIInChI=1S/C20H28N4O5/c1-13-7-9-14(10-8-13)21-19(27)15(5-3-2-4-6-18(26)24-29)23-20(28)16-11-12-17(25)22-16/h7-10,15-16,29H,2-6,11-12H2,1H3,(H,21,27)(H,22,25)(H,23,28)(H,24,26)/t15-,16+/m0/s1
InChIKeyUPGCHGPZKCQKNK-JKSUJKDBSA-N
MW404.47 g/mol
LogP1.15
Rot. Bonds10

About (2S)-N'-hydroxy-N-(4-methylphenyl)-2-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]octanediamide

(2S)-N'-hydroxy-N-(4-methylphenyl)-2-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]octanediamide (PubChem CID 72947045) has the molecular formula C20H28N4O5 and a molecular weight of 404.47 g/mol. Its IUPAC name is (2S)-N'-hydroxy-N-(4-methylphenyl)-2-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]octanediamide.

Molecular Properties

Compound Name(2S)-N'-hydroxy-N-(4-methylphenyl)-2-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]octanediamide
PubChem CID72947045
Molecular FormulaC20H28N4O5
Molecular Weight404.47 g/mol
Exact Mass404.21
IUPAC Name(2S)-N'-hydroxy-N-(4-methylphenyl)-2-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]octanediamide
SMILESCc1ccc(NC(=O)[C@H](CCCCCC(=O)NO)NC(=O)[C@H]2CCC(=O)N2)cc1
InChIInChI=1S/C20H28N4O5/c1-13-7-9-14(10-8-13)21-19(27)15(5-3-2-4-6-18(26)24-29)23-20(28)16-11-12-17(25)22-16/h7-10,15-16,29H,2-6,11-12H2,1H3,(H,21,27)(H,22,25)(H,23,28)(H,24,26)/t15-,16+/m0/s1
InChIKeyUPGCHGPZKCQKNK-JKSUJKDBSA-N
XLogP1.15
TPSA136.63 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 51.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

6-Ammonio-N-(Trifluoroacetyl)-L-Norleucyl-N-[4-(1-Methylethyl)phenyl]-L-Prolinamide
CID 445368
(S)-N8-Hydroxy-2-((R)-5-oxopyrrolidine-2-carboxamido)-N1-(3-(trifluoromethyl)phenyl)octanediamide
CID 72710871
N-hydroxy-6-[[2-(4-methylanilino)-3,4-dioxocyclobuten-1-yl]amino]heptanamide
CID 145982900
N-(3-ethylphenyl)-6-(5-methyl-2-oxoimidazolidin-4-yl)hexanamide
CID 4916632
(1S,2S)-1-(dimethylcarbamoyl)-1-(4-acetamidophenyl)-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxopropan-2-aminium
CID 23647704
(2S,3S)-3-(4-acetamidophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-aminium
CID 23647706
(1S,2S)-1-(dimethylcarbamoyl)-3-[(3S)-3-fluoropyrrolidin-1-yl]-1-[4-(N-methylacetamido)phenyl]-3-oxopropan-2-aminium
CID 23647708
(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(N-methylacetamido)phenyl]-1-oxobutan-2-aminium
CID 23647710
Nalpha-{(2e)-3-[4-(Dimethylamino)phenyl]prop-2-Enoyl}-N-{(2s)-1-Oxo-3-[(3s)-2-Oxopyrrolidin-3-Yl]propan-2-Yl}-L-Phenylalaninamide
CID 44578236
(2S)-1-[(2S)-2-[(2S)-2-aminopropanamido]-3-methylbutanoyl]-N-phenylpyrrolidine-2-carboxamide
CID 23646334
(3R,3aR,6aR)-2-[3-[4-(dimethylamino)phenyl]propanoyl]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 155803084
(R)-N1-((S)-3,3-dimethyl-1-oxo-1-(phenylamino)butan-2-yl)-N4-hydroxy-2-(3-phenylpropyl)succinamide
CID 44368849

Frequently Asked Questions

What is the IUPAC name of (2S)-N'-hydroxy-N-(4-methylphenyl)-2-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]octanediamide?
The IUPAC name of (2S)-N'-hydroxy-N-(4-methylphenyl)-2-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]octanediamide (CID 72947045) is (2S)-N'-hydroxy-N-(4-methylphenyl)-2-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]octanediamide.
What is the SMILES notation for (2S)-N'-hydroxy-N-(4-methylphenyl)-2-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]octanediamide?
The canonical SMILES for (2S)-N'-hydroxy-N-(4-methylphenyl)-2-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]octanediamide is Cc1ccc(NC(=O)[C@H](CCCCCC(=O)NO)NC(=O)[C@H]2CCC(=O)N2)cc1.
What is the InChIKey of (2S)-N'-hydroxy-N-(4-methylphenyl)-2-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]octanediamide?
The InChIKey is UPGCHGPZKCQKNK-JKSUJKDBSA-N. The full InChI is InChI=1S/C20H28N4O5/c1-13-7-9-14(10-8-13)21-19(27)15(5-3-2-4-6-18(26)24-29)23-20(28)16-11-12-17(25)22-16/h7-10,15-16,29H,2-6,11-12H2,1H3,(H,21,27)(H,22,25)(H,23,28)(H,24,26)/t15-,16+/m0/s1.
What are the key properties of (2S)-N'-hydroxy-N-(4-methylphenyl)-2-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]octanediamide?
(2S)-N'-hydroxy-N-(4-methylphenyl)-2-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]octanediamide has a molecular weight of 404.47 g/mol, XLogP of 1.15, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N'-hydroxy-N-(4-methylphenyl)-2-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]octanediamide is sourced from PubChem (CID 72947045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).