(2R)-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide

C23H36N4O5 — CID 5496920

IUPAC(2R)-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
SMILESCC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIInChI=1S/C23H36N4O5/c1-14(2)10-17(13-20(28)27-32)22(30)26-19(11-15(3)4)23(31)25-18(21(24)29)12-16-8-6-5-7-9-16/h5-9,14-15,17-19,32H,10-13H2,1-4H3,(H2,24,29)(H,25,31)(H,26,30)(H,27,28)/t17-,18+,19+/m1/s1
InChIKeyHLSQLCOADIMQBK-QYZOEREBSA-N
MW448.56 g/mol
LogP1.29
Rot. Bonds13

About (2R)-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide

(2R)-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide (PubChem CID 5496920) has the molecular formula C23H36N4O5 and a molecular weight of 448.56 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
PubChem CID5496920
Molecular FormulaC23H36N4O5
Molecular Weight448.56 g/mol
Exact Mass448.27
IUPAC Name(2R)-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
SMILESCC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIInChI=1S/C23H36N4O5/c1-14(2)10-17(13-20(28)27-32)22(30)26-19(11-15(3)4)23(31)25-18(21(24)29)12-16-8-6-5-7-9-16/h5-9,14-15,17-19,32H,10-13H2,1-4H3,(H2,24,29)(H,25,31)(H,26,30)(H,27,28)/t17-,18+,19+/m1/s1
InChIKeyHLSQLCOADIMQBK-QYZOEREBSA-N
XLogP1.29
TPSA150.62 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 51.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R)-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide with MolForge

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Related Compounds

Lisdexamfetamine
CID 11597698
N-((2R)-4-(Hydroxyamino)-1,4-dioxo-2-(phenylmethyl)butyl)-L-alanine
CID 123982
3-((benzyl)(methylaminocarbonyl)methylaminocarbonyl)N-hydroxy-5-methylhexanamide
CID 194777
Pexiganan
CID 16132253
Methyl-phe-pro-amino-cyclohexylglycine
CID 448763
AC-(D)Phe-pro-borolys-OH
CID 5288064
Almiramide B
CID 46237303
cyclo(L-leucyl-L-phenylalanyl)
CID 7076347
Cyclo(-Gly-Phe)
CID 7076549
KB R8301
CID 10047585
Leucyl-phenylalanine amide
CID 3082491
GI 129471
CID 5748217

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide?
The IUPAC name of (2R)-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide (CID 5496920) is (2R)-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide.
What is the SMILES notation for (2R)-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide?
The canonical SMILES for (2R)-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide is CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O.
What is the InChIKey of (2R)-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide?
The InChIKey is HLSQLCOADIMQBK-QYZOEREBSA-N. The full InChI is InChI=1S/C23H36N4O5/c1-14(2)10-17(13-20(28)27-32)22(30)26-19(11-15(3)4)23(31)25-18(21(24)29)12-16-8-6-5-7-9-16/h5-9,14-15,17-19,32H,10-13H2,1-4H3,(H2,24,29)(H,25,31)(H,26,30)(H,27,28)/t17-,18+,19+/m1/s1.
What are the key properties of (2R)-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide?
(2R)-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide has a molecular weight of 448.56 g/mol, XLogP of 1.29, 13 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide is sourced from PubChem (CID 5496920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).