(4S)-4-amino-5-(4-diphenoxyphosphoryl-3-azabicyclo[4.1.0]heptan-3-yl)-5-oxopentanamide

C23H28N3O5P — CID 87891244

IUPAC(4S)-4-amino-5-(4-diphenoxyphosphoryl-3-azabicyclo[4.1.0]heptan-3-yl)-5-oxopentanamide
SMILESNC(=O)CC[C@H](N)C(=O)N1CC2CC2CC1P(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C23H28N3O5P/c24-20(11-12-21(25)27)23(28)26-15-17-13-16(17)14-22(26)32(29,30-18-7-3-1-4-8-18)31-19-9-5-2-6-10-19/h1-10,16-17,20,22H,11-15,24H2,(H2,25,27)/t16?,17?,20-,22?/m0/s1
InChIKeyFIJYDFCAJJXCMV-FUKKJLEVSA-N
MW457.47 g/mol
LogP3.12
Rot. Bonds9

About (4S)-4-amino-5-(4-diphenoxyphosphoryl-3-azabicyclo[4.1.0]heptan-3-yl)-5-oxopentanamide

(4S)-4-amino-5-(4-diphenoxyphosphoryl-3-azabicyclo[4.1.0]heptan-3-yl)-5-oxopentanamide (PubChem CID 87891244) has the molecular formula C23H28N3O5P and a molecular weight of 457.47 g/mol. Its IUPAC name is (4S)-4-amino-5-(4-diphenoxyphosphoryl-3-azabicyclo[4.1.0]heptan-3-yl)-5-oxopentanamide.

Molecular Properties

Compound Name(4S)-4-amino-5-(4-diphenoxyphosphoryl-3-azabicyclo[4.1.0]heptan-3-yl)-5-oxopentanamide
PubChem CID87891244
Molecular FormulaC23H28N3O5P
Molecular Weight457.47 g/mol
Exact Mass457.18
IUPAC Name(4S)-4-amino-5-(4-diphenoxyphosphoryl-3-azabicyclo[4.1.0]heptan-3-yl)-5-oxopentanamide
SMILESNC(=O)CC[C@H](N)C(=O)N1CC2CC2CC1P(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C23H28N3O5P/c24-20(11-12-21(25)27)23(28)26-15-17-13-16(17)14-22(26)32(29,30-18-7-3-1-4-8-18)31-19-9-5-2-6-10-19/h1-10,16-17,20,22H,11-15,24H2,(H2,25,27)/t16?,17?,20-,22?/m0/s1
InChIKeyFIJYDFCAJJXCMV-FUKKJLEVSA-N
XLogP3.12
TPSA124.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.47
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-5-(4-diphenoxyphosphoryl-3-azabicyclo[4.1.0]heptan-3-yl)-5-oxopentanamide?
The IUPAC name of (4S)-4-amino-5-(4-diphenoxyphosphoryl-3-azabicyclo[4.1.0]heptan-3-yl)-5-oxopentanamide (CID 87891244) is (4S)-4-amino-5-(4-diphenoxyphosphoryl-3-azabicyclo[4.1.0]heptan-3-yl)-5-oxopentanamide.
What is the SMILES notation for (4S)-4-amino-5-(4-diphenoxyphosphoryl-3-azabicyclo[4.1.0]heptan-3-yl)-5-oxopentanamide?
The canonical SMILES for (4S)-4-amino-5-(4-diphenoxyphosphoryl-3-azabicyclo[4.1.0]heptan-3-yl)-5-oxopentanamide is NC(=O)CC[C@H](N)C(=O)N1CC2CC2CC1P(=O)(Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of (4S)-4-amino-5-(4-diphenoxyphosphoryl-3-azabicyclo[4.1.0]heptan-3-yl)-5-oxopentanamide?
The InChIKey is FIJYDFCAJJXCMV-FUKKJLEVSA-N. The full InChI is InChI=1S/C23H28N3O5P/c24-20(11-12-21(25)27)23(28)26-15-17-13-16(17)14-22(26)32(29,30-18-7-3-1-4-8-18)31-19-9-5-2-6-10-19/h1-10,16-17,20,22H,11-15,24H2,(H2,25,27)/t16?,17?,20-,22?/m0/s1.
What are the key properties of (4S)-4-amino-5-(4-diphenoxyphosphoryl-3-azabicyclo[4.1.0]heptan-3-yl)-5-oxopentanamide?
(4S)-4-amino-5-(4-diphenoxyphosphoryl-3-azabicyclo[4.1.0]heptan-3-yl)-5-oxopentanamide has a molecular weight of 457.47 g/mol, XLogP of 3.12, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-5-(4-diphenoxyphosphoryl-3-azabicyclo[4.1.0]heptan-3-yl)-5-oxopentanamide is sourced from PubChem (CID 87891244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).