(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-morpholin-4-ylbutanediamide

C19H36N4O5 — CID 10621015

IUPAC(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-morpholin-4-ylbutanediamide
SMILESCNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@@H](C(=O)NO)N1CCOCC1)C(C)(C)C
InChIInChI=1S/C19H36N4O5/c1-12(2)11-13(14(17(25)22-27)23-7-9-28-10-8-23)16(24)21-15(18(26)20-6)19(3,4)5/h12-15,27H,7-11H2,1-6H3,(H,20,26)(H,21,24)(H,22,25)/t13-,14+,15-/m1/s1
InChIKeyFTWOUUKMIDBQOJ-QLFBSQMISA-N
MW400.52 g/mol
LogP0.13
Rot. Bonds8

About (2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-morpholin-4-ylbutanediamide

(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-morpholin-4-ylbutanediamide (PubChem CID 10621015) has the molecular formula C19H36N4O5 and a molecular weight of 400.52 g/mol. Its IUPAC name is (2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-morpholin-4-ylbutanediamide.

Molecular Properties

Compound Name(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-morpholin-4-ylbutanediamide
PubChem CID10621015
Molecular FormulaC19H36N4O5
Molecular Weight400.52 g/mol
Exact Mass400.27
IUPAC Name(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-morpholin-4-ylbutanediamide
SMILESCNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@@H](C(=O)NO)N1CCOCC1)C(C)(C)C
InChIInChI=1S/C19H36N4O5/c1-12(2)11-13(14(17(25)22-27)23-7-9-28-10-8-23)16(24)21-15(18(26)20-6)19(3,4)5/h12-15,27H,7-11H2,1-6H3,(H,20,26)(H,21,24)(H,22,25)/t13-,14+,15-/m1/s1
InChIKeyFTWOUUKMIDBQOJ-QLFBSQMISA-N
XLogP0.13
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 50.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-morpholin-4-ylbutanediamide?
The IUPAC name of (2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-morpholin-4-ylbutanediamide (CID 10621015) is (2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-morpholin-4-ylbutanediamide.
What is the SMILES notation for (2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-morpholin-4-ylbutanediamide?
The canonical SMILES for (2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-morpholin-4-ylbutanediamide is CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@@H](C(=O)NO)N1CCOCC1)C(C)(C)C.
What is the InChIKey of (2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-morpholin-4-ylbutanediamide?
The InChIKey is FTWOUUKMIDBQOJ-QLFBSQMISA-N. The full InChI is InChI=1S/C19H36N4O5/c1-12(2)11-13(14(17(25)22-27)23-7-9-28-10-8-23)16(24)21-15(18(26)20-6)19(3,4)5/h12-15,27H,7-11H2,1-6H3,(H,20,26)(H,21,24)(H,22,25)/t13-,14+,15-/m1/s1.
What are the key properties of (2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-morpholin-4-ylbutanediamide?
(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-morpholin-4-ylbutanediamide has a molecular weight of 400.52 g/mol, XLogP of 0.13, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-morpholin-4-ylbutanediamide is sourced from PubChem (CID 10621015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).