2-benzyl-N-[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]-N'-hydroxybutanediamide

C27H29N3O4 — CID 74996200

IUPAC2-benzyl-N-[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]-N'-hydroxybutanediamide
SMILESO=C(CC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NCc1ccccc1)NO
InChIInChI=1S/C27H29N3O4/c31-25(30-34)18-23(16-20-10-4-1-5-11-20)26(32)29-24(17-21-12-6-2-7-13-21)27(33)28-19-22-14-8-3-9-15-22/h1-15,23-24,34H,16-19H2,(H,28,33)(H,29,32)(H,30,31)
InChIKeyQLLHBFHVPQQFRB-UHFFFAOYSA-N
MW459.55 g/mol
LogP2.78
Rot. Bonds11

About 2-benzyl-N-[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]-N'-hydroxybutanediamide

2-benzyl-N-[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]-N'-hydroxybutanediamide (PubChem CID 74996200) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is 2-benzyl-N-[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]-N'-hydroxybutanediamide.

Molecular Properties

Compound Name2-benzyl-N-[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]-N'-hydroxybutanediamide
PubChem CID74996200
Molecular FormulaC27H29N3O4
Molecular Weight459.55 g/mol
Exact Mass459.22
IUPAC Name2-benzyl-N-[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]-N'-hydroxybutanediamide
SMILESO=C(CC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NCc1ccccc1)NO
InChIInChI=1S/C27H29N3O4/c31-25(30-34)18-23(16-20-10-4-1-5-11-20)26(32)29-24(17-21-12-6-2-7-13-21)27(33)28-19-22-14-8-3-9-15-22/h1-15,23-24,34H,16-19H2,(H,28,33)(H,29,32)(H,30,31)
InChIKeyQLLHBFHVPQQFRB-UHFFFAOYSA-N
XLogP2.78
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 52.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
CID 87854627
(2R)-N-[(2S)-1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
CID 10624005
N-[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 17475548
(2R)-2-[(2-acetamidoacetyl)amino]-N-benzyl-3-phenylpropanamide
CID 101192058
benzyl N-[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 4805903
N-[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]hexanamide
CID 42706052
(2R)-2-[(2,2-diphenylacetyl)amino]-3-phenyl-N-(pyridin-4-ylmethyl)propanamide
CID 2666614
(3S)-4-(benzylamino)-3-[(4-bromophenyl)methyl]-4-oxobutanoate
CID 6979206
(2S)-N-[(2S)-3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-N'-hydroxy-2-(3-phenylpropanoylamino)butanediamide
CID 129094488
(2R)-2-[2-(4-ethoxyphenoxy)ethyl]-N'-hydroxy-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanediamide
CID 18395280
(2R)-4-(benzylamino)-2-[(4-bromophenyl)methyl]-4-oxobutanoic acid
CID 1112955
(3R)-3-[[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]-5-methylhexanoic acid
CID 69487120

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]-N'-hydroxybutanediamide?
The IUPAC name of 2-benzyl-N-[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]-N'-hydroxybutanediamide (CID 74996200) is 2-benzyl-N-[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]-N'-hydroxybutanediamide.
What is the SMILES notation for 2-benzyl-N-[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]-N'-hydroxybutanediamide?
The canonical SMILES for 2-benzyl-N-[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]-N'-hydroxybutanediamide is O=C(CC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NCc1ccccc1)NO.
What is the InChIKey of 2-benzyl-N-[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]-N'-hydroxybutanediamide?
The InChIKey is QLLHBFHVPQQFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4/c31-25(30-34)18-23(16-20-10-4-1-5-11-20)26(32)29-24(17-21-12-6-2-7-13-21)27(33)28-19-22-14-8-3-9-15-22/h1-15,23-24,34H,16-19H2,(H,28,33)(H,29,32)(H,30,31).
What are the key properties of 2-benzyl-N-[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]-N'-hydroxybutanediamide?
2-benzyl-N-[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]-N'-hydroxybutanediamide has a molecular weight of 459.55 g/mol, XLogP of 2.78, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]-N'-hydroxybutanediamide is sourced from PubChem (CID 74996200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).