dibenzyl [2-phenyl-2-(5-phenylpentanoylamino)ethyl] phosphate

C33H36NO5P — CID 18378501

IUPACdibenzyl [2-phenyl-2-(5-phenylpentanoylamino)ethyl] phosphate
SMILESO=C(CCCCc1ccccc1)NC(COP(=O)(OCc1ccccc1)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C33H36NO5P/c35-33(24-14-13-17-28-15-5-1-6-16-28)34-32(31-22-11-4-12-23-31)27-39-40(36,37-25-29-18-7-2-8-19-29)38-26-30-20-9-3-10-21-30/h1-12,15-16,18-23,32H,13-14,17,24-27H2,(H,34,35)
InChIKeyNYYISGCTVNTWLE-UHFFFAOYSA-N
MW557.63 g/mol
LogP7.82
Rot. Bonds16

About dibenzyl [2-phenyl-2-(5-phenylpentanoylamino)ethyl] phosphate

dibenzyl [2-phenyl-2-(5-phenylpentanoylamino)ethyl] phosphate (PubChem CID 18378501) has the molecular formula C33H36NO5P and a molecular weight of 557.63 g/mol. Its IUPAC name is dibenzyl [2-phenyl-2-(5-phenylpentanoylamino)ethyl] phosphate.

Molecular Properties

Compound Namedibenzyl [2-phenyl-2-(5-phenylpentanoylamino)ethyl] phosphate
PubChem CID18378501
Molecular FormulaC33H36NO5P
Molecular Weight557.63 g/mol
Exact Mass557.23
IUPAC Namedibenzyl [2-phenyl-2-(5-phenylpentanoylamino)ethyl] phosphate
SMILESO=C(CCCCc1ccccc1)NC(COP(=O)(OCc1ccccc1)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C33H36NO5P/c35-33(24-14-13-17-28-15-5-1-6-16-28)34-32(31-22-11-4-12-23-31)27-39-40(36,37-25-29-18-7-2-8-19-29)38-26-30-20-9-3-10-21-30/h1-12,15-16,18-23,32H,13-14,17,24-27H2,(H,34,35)
InChIKeyNYYISGCTVNTWLE-UHFFFAOYSA-N
XLogP7.82
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.63
LogP ≤ 57.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-[(1R)-2-hydroxy-1-phenylethyl]-5-phenylpentanamide
CID 59924200
[(2R)-2-(octanoylamino)-2-phenylethyl] bis(2,2,2-trichloroethyl) phosphate
CID 18339721
[(2R)-2-(6-methoxyhexanoylamino)-2-phenylethyl] dihydrogen phosphate
CID 18339793
3-[5-[4-(aminomethyl)phenyl]pentanoylamino]-3-phenylpropanoic acid
CID 19757308
3-amino-N-(1,5-diphenylpentyl)propanamide;hydrochloride
CID 119341740
[(2S)-2-[[(Z)-heptadec-8-enoyl]amino]-2-phenylethyl] dihydrogen phosphate
CID 11408727
1-bis(phenylmethoxy)phosphoryloxypropan-2-yl acetate
CID 91289517
N-(1,4-diphenylbutyl)-3-ethoxypropanamide
CID 56502280
6-amino-N-(1,2-diphenylethyl)hexanamide
CID 42792343
N-[(1S)-2-hydroxy-1-phenylethyl]-5-methoxypentanamide
CID 110001835
ethyl 3-[5-(4-carbamimidoylphenyl)pentanoylamino]-3-phenylpropanoate
CID 19757290
N-(1,2-diphenylethyl)pentanamide
CID 134014505

Frequently Asked Questions

What is the IUPAC name of dibenzyl [2-phenyl-2-(5-phenylpentanoylamino)ethyl] phosphate?
The IUPAC name of dibenzyl [2-phenyl-2-(5-phenylpentanoylamino)ethyl] phosphate (CID 18378501) is dibenzyl [2-phenyl-2-(5-phenylpentanoylamino)ethyl] phosphate.
What is the SMILES notation for dibenzyl [2-phenyl-2-(5-phenylpentanoylamino)ethyl] phosphate?
The canonical SMILES for dibenzyl [2-phenyl-2-(5-phenylpentanoylamino)ethyl] phosphate is O=C(CCCCc1ccccc1)NC(COP(=O)(OCc1ccccc1)OCc1ccccc1)c1ccccc1.
What is the InChIKey of dibenzyl [2-phenyl-2-(5-phenylpentanoylamino)ethyl] phosphate?
The InChIKey is NYYISGCTVNTWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36NO5P/c35-33(24-14-13-17-28-15-5-1-6-16-28)34-32(31-22-11-4-12-23-31)27-39-40(36,37-25-29-18-7-2-8-19-29)38-26-30-20-9-3-10-21-30/h1-12,15-16,18-23,32H,13-14,17,24-27H2,(H,34,35).
What are the key properties of dibenzyl [2-phenyl-2-(5-phenylpentanoylamino)ethyl] phosphate?
dibenzyl [2-phenyl-2-(5-phenylpentanoylamino)ethyl] phosphate has a molecular weight of 557.63 g/mol, XLogP of 7.82, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl [2-phenyl-2-(5-phenylpentanoylamino)ethyl] phosphate is sourced from PubChem (CID 18378501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).