(2S)-N,2-dihydroxy-5-methyl-N-[[(2S)-3-methyl-1-(methylamino)-1-oxo-3-phenylbutan-2-yl]carbamoyl]hexanamide

C20H31N3O5 — CID 21309265

IUPAC(2S)-N,2-dihydroxy-5-methyl-N-[[(2S)-3-methyl-1-(methylamino)-1-oxo-3-phenylbutan-2-yl]carbamoyl]hexanamide
SMILESCNC(=O)[C@@H](NC(=O)N(O)C(=O)[C@@H](O)CCC(C)C)C(C)(C)c1ccccc1
InChIInChI=1S/C20H31N3O5/c1-13(2)11-12-15(24)18(26)23(28)19(27)22-16(17(25)21-5)20(3,4)14-9-7-6-8-10-14/h6-10,13,15-16,24,28H,11-12H2,1-5H3,(H,21,25)(H,22,27)/t15-,16+/m0/s1
InChIKeyHHSKRDUVGZXHIR-JKSUJKDBSA-N
MW393.48 g/mol
LogP1.80
Rot. Bonds8

About (2S)-N,2-dihydroxy-5-methyl-N-[[(2S)-3-methyl-1-(methylamino)-1-oxo-3-phenylbutan-2-yl]carbamoyl]hexanamide

(2S)-N,2-dihydroxy-5-methyl-N-[[(2S)-3-methyl-1-(methylamino)-1-oxo-3-phenylbutan-2-yl]carbamoyl]hexanamide (PubChem CID 21309265) has the molecular formula C20H31N3O5 and a molecular weight of 393.48 g/mol. Its IUPAC name is (2S)-N,2-dihydroxy-5-methyl-N-[[(2S)-3-methyl-1-(methylamino)-1-oxo-3-phenylbutan-2-yl]carbamoyl]hexanamide.

Molecular Properties

Compound Name(2S)-N,2-dihydroxy-5-methyl-N-[[(2S)-3-methyl-1-(methylamino)-1-oxo-3-phenylbutan-2-yl]carbamoyl]hexanamide
PubChem CID21309265
Molecular FormulaC20H31N3O5
Molecular Weight393.48 g/mol
Exact Mass393.23
IUPAC Name(2S)-N,2-dihydroxy-5-methyl-N-[[(2S)-3-methyl-1-(methylamino)-1-oxo-3-phenylbutan-2-yl]carbamoyl]hexanamide
SMILESCNC(=O)[C@@H](NC(=O)N(O)C(=O)[C@@H](O)CCC(C)C)C(C)(C)c1ccccc1
InChIInChI=1S/C20H31N3O5/c1-13(2)11-12-15(24)18(26)23(28)19(27)22-16(17(25)21-5)20(3,4)14-9-7-6-8-10-14/h6-10,13,15-16,24,28H,11-12H2,1-5H3,(H,21,25)(H,22,27)/t15-,16+/m0/s1
InChIKeyHHSKRDUVGZXHIR-JKSUJKDBSA-N
XLogP1.80
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 51.80
H-Bond Donors ≤ 54
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'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N,2-dihydroxy-5-methyl-N-[[(2S)-3-methyl-1-(methylamino)-1-oxo-3-phenylbutan-2-yl]carbamoyl]hexanamide?
The IUPAC name of (2S)-N,2-dihydroxy-5-methyl-N-[[(2S)-3-methyl-1-(methylamino)-1-oxo-3-phenylbutan-2-yl]carbamoyl]hexanamide (CID 21309265) is (2S)-N,2-dihydroxy-5-methyl-N-[[(2S)-3-methyl-1-(methylamino)-1-oxo-3-phenylbutan-2-yl]carbamoyl]hexanamide.
What is the SMILES notation for (2S)-N,2-dihydroxy-5-methyl-N-[[(2S)-3-methyl-1-(methylamino)-1-oxo-3-phenylbutan-2-yl]carbamoyl]hexanamide?
The canonical SMILES for (2S)-N,2-dihydroxy-5-methyl-N-[[(2S)-3-methyl-1-(methylamino)-1-oxo-3-phenylbutan-2-yl]carbamoyl]hexanamide is CNC(=O)[C@@H](NC(=O)N(O)C(=O)[C@@H](O)CCC(C)C)C(C)(C)c1ccccc1.
What is the InChIKey of (2S)-N,2-dihydroxy-5-methyl-N-[[(2S)-3-methyl-1-(methylamino)-1-oxo-3-phenylbutan-2-yl]carbamoyl]hexanamide?
The InChIKey is HHSKRDUVGZXHIR-JKSUJKDBSA-N. The full InChI is InChI=1S/C20H31N3O5/c1-13(2)11-12-15(24)18(26)23(28)19(27)22-16(17(25)21-5)20(3,4)14-9-7-6-8-10-14/h6-10,13,15-16,24,28H,11-12H2,1-5H3,(H,21,25)(H,22,27)/t15-,16+/m0/s1.
What are the key properties of (2S)-N,2-dihydroxy-5-methyl-N-[[(2S)-3-methyl-1-(methylamino)-1-oxo-3-phenylbutan-2-yl]carbamoyl]hexanamide?
(2S)-N,2-dihydroxy-5-methyl-N-[[(2S)-3-methyl-1-(methylamino)-1-oxo-3-phenylbutan-2-yl]carbamoyl]hexanamide has a molecular weight of 393.48 g/mol, XLogP of 1.80, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N,2-dihydroxy-5-methyl-N-[[(2S)-3-methyl-1-(methylamino)-1-oxo-3-phenylbutan-2-yl]carbamoyl]hexanamide is sourced from PubChem (CID 21309265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).