(2R)-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]butan-2-yl]-N'-hydroxy-2-(3-phenylpropyl)butanediamide

C27H37N3O4 — CID 10504445

IUPAC(2R)-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]butan-2-yl]-N'-hydroxy-2-(3-phenylpropyl)butanediamide
SMILESC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)NO)C(C)(C)C)c1ccccc1
InChIInChI=1S/C27H37N3O4/c1-19(21-15-9-6-10-16-21)28-26(33)24(27(2,3)4)29-25(32)22(18-23(31)30-34)17-11-14-20-12-7-5-8-13-20/h5-10,12-13,15-16,19,22,24,34H,11,14,17-18H2,1-4H3,(H,28,33)(H,29,32)(H,30,31)/t19-,22+,24+/m0/s1
InChIKeyXAHWTAYXASVGFG-BPUDTRNYSA-N
MW467.61 g/mol
LogP3.93
Rot. Bonds11

About (2R)-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]butan-2-yl]-N'-hydroxy-2-(3-phenylpropyl)butanediamide

(2R)-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]butan-2-yl]-N'-hydroxy-2-(3-phenylpropyl)butanediamide (PubChem CID 10504445) has the molecular formula C27H37N3O4 and a molecular weight of 467.61 g/mol. Its IUPAC name is (2R)-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]butan-2-yl]-N'-hydroxy-2-(3-phenylpropyl)butanediamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]butan-2-yl]-N'-hydroxy-2-(3-phenylpropyl)butanediamide
PubChem CID10504445
Molecular FormulaC27H37N3O4
Molecular Weight467.61 g/mol
Exact Mass467.28
IUPAC Name(2R)-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]butan-2-yl]-N'-hydroxy-2-(3-phenylpropyl)butanediamide
SMILESC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)NO)C(C)(C)C)c1ccccc1
InChIInChI=1S/C27H37N3O4/c1-19(21-15-9-6-10-16-21)28-26(33)24(27(2,3)4)29-25(32)22(18-23(31)30-34)17-11-14-20-12-7-5-8-13-20/h5-10,12-13,15-16,19,22,24,34H,11,14,17-18H2,1-4H3,(H,28,33)(H,29,32)(H,30,31)/t19-,22+,24+/m0/s1
InChIKeyXAHWTAYXASVGFG-BPUDTRNYSA-N
XLogP3.93
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.61
LogP ≤ 53.93
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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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]butan-2-yl]-N'-hydroxy-2-(3-phenylpropyl)butanediamide?
The IUPAC name of (2R)-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]butan-2-yl]-N'-hydroxy-2-(3-phenylpropyl)butanediamide (CID 10504445) is (2R)-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]butan-2-yl]-N'-hydroxy-2-(3-phenylpropyl)butanediamide.
What is the SMILES notation for (2R)-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]butan-2-yl]-N'-hydroxy-2-(3-phenylpropyl)butanediamide?
The canonical SMILES for (2R)-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]butan-2-yl]-N'-hydroxy-2-(3-phenylpropyl)butanediamide is C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)NO)C(C)(C)C)c1ccccc1.
What is the InChIKey of (2R)-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]butan-2-yl]-N'-hydroxy-2-(3-phenylpropyl)butanediamide?
The InChIKey is XAHWTAYXASVGFG-BPUDTRNYSA-N. The full InChI is InChI=1S/C27H37N3O4/c1-19(21-15-9-6-10-16-21)28-26(33)24(27(2,3)4)29-25(32)22(18-23(31)30-34)17-11-14-20-12-7-5-8-13-20/h5-10,12-13,15-16,19,22,24,34H,11,14,17-18H2,1-4H3,(H,28,33)(H,29,32)(H,30,31)/t19-,22+,24+/m0/s1.
What are the key properties of (2R)-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]butan-2-yl]-N'-hydroxy-2-(3-phenylpropyl)butanediamide?
(2R)-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]butan-2-yl]-N'-hydroxy-2-(3-phenylpropyl)butanediamide has a molecular weight of 467.61 g/mol, XLogP of 3.93, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]butan-2-yl]-N'-hydroxy-2-(3-phenylpropyl)butanediamide is sourced from PubChem (CID 10504445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).