(2S)-2,6-diamino-1-(2-diphenoxyphosphorylpiperidin-1-yl)hexan-1-one

C23H32N3O4P — CID 10052311

IUPAC(2S)-2,6-diamino-1-(2-diphenoxyphosphorylpiperidin-1-yl)hexan-1-one
SMILESNCCCC[C@H](N)C(=O)N1CCCCC1P(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C23H32N3O4P/c24-17-9-7-15-21(25)23(27)26-18-10-8-16-22(26)31(28,29-19-11-3-1-4-12-19)30-20-13-5-2-6-14-20/h1-6,11-14,21-22H,7-10,15-18,24-25H2/t21-,22?/m0/s1
InChIKeyXHZYTYJPCRJKHV-HMTLIYDFSA-N
MW445.50 g/mol
LogP4.13
Rot. Bonds10

About (2S)-2,6-diamino-1-(2-diphenoxyphosphorylpiperidin-1-yl)hexan-1-one

(2S)-2,6-diamino-1-(2-diphenoxyphosphorylpiperidin-1-yl)hexan-1-one (PubChem CID 10052311) has the molecular formula C23H32N3O4P and a molecular weight of 445.50 g/mol. Its IUPAC name is (2S)-2,6-diamino-1-(2-diphenoxyphosphorylpiperidin-1-yl)hexan-1-one.

Molecular Properties

Compound Name(2S)-2,6-diamino-1-(2-diphenoxyphosphorylpiperidin-1-yl)hexan-1-one
PubChem CID10052311
Molecular FormulaC23H32N3O4P
Molecular Weight445.50 g/mol
Exact Mass445.21
IUPAC Name(2S)-2,6-diamino-1-(2-diphenoxyphosphorylpiperidin-1-yl)hexan-1-one
SMILESNCCCC[C@H](N)C(=O)N1CCCCC1P(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C23H32N3O4P/c24-17-9-7-15-21(25)23(27)26-18-10-8-16-22(26)31(28,29-19-11-3-1-4-12-19)30-20-13-5-2-6-14-20/h1-6,11-14,21-22H,7-10,15-18,24-25H2/t21-,22?/m0/s1
InChIKeyXHZYTYJPCRJKHV-HMTLIYDFSA-N
XLogP4.13
TPSA107.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-amino-4-[(2R)-2-diphenoxyphosphorylpyrrolidin-1-yl]-4-oxobutanamide
CID 11395954
2-amino-1-(2-diphenoxyphosphorylpyrrolidin-1-yl)propan-1-one
CID 19431376
2-amino-1-(2-diphenoxyphosphorylpyrrolidin-1-yl)-3-methylpentan-1-one
CID 85115600
benzyl N-[(2S)-1-[2-bis(4-chlorophenoxy)phosphorylpiperidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 10438404
(4S)-4-amino-5-(4-diphenoxyphosphoryl-3-azabicyclo[4.1.0]heptan-3-yl)-5-oxopentanamide
CID 87891244
(2R)-1-(2,6-diaminohexanoyl)pyrrolidine-2-carboxylic acid
CID 67280679
1-[(2S)-2,6-diaminohexanoyl]piperidine-2-carbonitrile
CID 10014450
(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid;hydrobromide
CID 131697995
4-benzamido-1-(2,6-diaminohexanoyl)piperidine-2-carboxylic acid
CID 67393156
(2S)-1-(2,6-diaminohexanoyl)pyrrolidine-2-carbaldehyde
CID 173326830
(2S)-2,6-diamino-1-[(2R,3R)-2-methyl-3-phenylaziridin-1-yl]hexan-1-one
CID 177313207
2-amino-1-(2-phenylpyrrolidin-1-yl)hexan-1-one
CID 60852760

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diamino-1-(2-diphenoxyphosphorylpiperidin-1-yl)hexan-1-one?
The IUPAC name of (2S)-2,6-diamino-1-(2-diphenoxyphosphorylpiperidin-1-yl)hexan-1-one (CID 10052311) is (2S)-2,6-diamino-1-(2-diphenoxyphosphorylpiperidin-1-yl)hexan-1-one.
What is the SMILES notation for (2S)-2,6-diamino-1-(2-diphenoxyphosphorylpiperidin-1-yl)hexan-1-one?
The canonical SMILES for (2S)-2,6-diamino-1-(2-diphenoxyphosphorylpiperidin-1-yl)hexan-1-one is NCCCC[C@H](N)C(=O)N1CCCCC1P(=O)(Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of (2S)-2,6-diamino-1-(2-diphenoxyphosphorylpiperidin-1-yl)hexan-1-one?
The InChIKey is XHZYTYJPCRJKHV-HMTLIYDFSA-N. The full InChI is InChI=1S/C23H32N3O4P/c24-17-9-7-15-21(25)23(27)26-18-10-8-16-22(26)31(28,29-19-11-3-1-4-12-19)30-20-13-5-2-6-14-20/h1-6,11-14,21-22H,7-10,15-18,24-25H2/t21-,22?/m0/s1.
What are the key properties of (2S)-2,6-diamino-1-(2-diphenoxyphosphorylpiperidin-1-yl)hexan-1-one?
(2S)-2,6-diamino-1-(2-diphenoxyphosphorylpiperidin-1-yl)hexan-1-one has a molecular weight of 445.50 g/mol, XLogP of 4.13, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-diamino-1-(2-diphenoxyphosphorylpiperidin-1-yl)hexan-1-one is sourced from PubChem (CID 10052311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).