[(3S)-3-amino-1-[4-[(E)-C-methyl-N-(3-phenylpropoxy)carbonimidoyl]benzoyl]pyrrolidin-3-yl]methyl dihydrogen phosphate

C23H30N3O6P — CID 162533533

IUPAC[(3S)-3-amino-1-[4-[(E)-C-methyl-N-(3-phenylpropoxy)carbonimidoyl]benzoyl]pyrrolidin-3-yl]methyl dihydrogen phosphate
SMILESC/C(=N\OCCCc1ccccc1)c1ccc(C(=O)N2CC[C@@](N)(COP(=O)(O)O)C2)cc1
InChIInChI=1S/C23H30N3O6P/c1-18(25-31-15-5-8-19-6-3-2-4-7-19)20-9-11-21(12-10-20)22(27)26-14-13-23(24,16-26)17-32-33(28,29)30/h2-4,6-7,9-12H,5,8,13-17,24H2,1H3,(H2,28,29,30)/b25-18+/t23-/m0/s1
InChIKeyPWSJXRMPENWESI-UPQSEYGOSA-N
MW475.48 g/mol
LogP2.71
Rot. Bonds10

About [(3S)-3-amino-1-[4-[(E)-C-methyl-N-(3-phenylpropoxy)carbonimidoyl]benzoyl]pyrrolidin-3-yl]methyl dihydrogen phosphate

[(3S)-3-amino-1-[4-[(E)-C-methyl-N-(3-phenylpropoxy)carbonimidoyl]benzoyl]pyrrolidin-3-yl]methyl dihydrogen phosphate (PubChem CID 162533533) has the molecular formula C23H30N3O6P and a molecular weight of 475.48 g/mol. Its IUPAC name is [(3S)-3-amino-1-[4-[(E)-C-methyl-N-(3-phenylpropoxy)carbonimidoyl]benzoyl]pyrrolidin-3-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(3S)-3-amino-1-[4-[(E)-C-methyl-N-(3-phenylpropoxy)carbonimidoyl]benzoyl]pyrrolidin-3-yl]methyl dihydrogen phosphate
PubChem CID162533533
Molecular FormulaC23H30N3O6P
Molecular Weight475.48 g/mol
Exact Mass475.19
IUPAC Name[(3S)-3-amino-1-[4-[(E)-C-methyl-N-(3-phenylpropoxy)carbonimidoyl]benzoyl]pyrrolidin-3-yl]methyl dihydrogen phosphate
SMILESC/C(=N\OCCCc1ccccc1)c1ccc(C(=O)N2CC[C@@](N)(COP(=O)(O)O)C2)cc1
InChIInChI=1S/C23H30N3O6P/c1-18(25-31-15-5-8-19-6-3-2-4-7-19)20-9-11-21(12-10-20)22(27)26-14-13-23(24,16-26)17-32-33(28,29)30/h2-4,6-7,9-12H,5,8,13-17,24H2,1H3,(H2,28,29,30)/b25-18+/t23-/m0/s1
InChIKeyPWSJXRMPENWESI-UPQSEYGOSA-N
XLogP2.71
TPSA134.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.48
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[4-amino-1-[4-[C-methyl-N-(3-phenylpropoxy)carbonimidoyl]benzoyl]piperidin-4-yl]methyl dihydrogen phosphate
CID 152670131
[3-amino-3-(hydroxymethyl)pyrrolidin-1-yl]-[4-[(E)-C-methyl-N-(3-phenylpropoxy)carbonimidoyl]phenyl]methanone
CID 137496633
[3-amino-3-(hydroxymethyl)piperidin-1-yl]-[4-[(E)-C-methyl-N-(3-phenylpropoxy)carbonimidoyl]phenyl]methanone
CID 137496637
[3-amino-3-(hydroxymethyl)piperidin-1-yl]-[4-[C-methyl-N-(2-phenylethoxy)carbonimidoyl]phenyl]methanone
CID 137480216
[3-amino-3-(hydroxymethyl)pyrrolidin-1-yl]-[4-[(Z)-N-(3-phenylpropoxy)-C-(trifluoromethyl)carbonimidoyl]phenyl]methanone
CID 137480207
[3-amino-3-(hydroxymethyl)pyrrolidin-1-yl]-(4-octylphenyl)methanone
CID 137481237
4-phenyl-1-(3-phenylpropanoyl)-N'-(3-phenylpropoxy)piperidine-4-carboximidamide
CID 142821488
[(1R,3R)-1-amino-3-[4-[N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]cyclopentyl]methyl dihydrogen phosphate
CID 160608514
benzyl (3S)-3-amino-3-(fluoromethyl)pyrrolidine-1-carboxylate
CID 124634406
(4-butylphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103727447
2-(3-phenylpropyl)-8-(pyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
CID 72925497
12-phenyldodecyl dihydrogen phosphate
CID 70388670

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-amino-1-[4-[(E)-C-methyl-N-(3-phenylpropoxy)carbonimidoyl]benzoyl]pyrrolidin-3-yl]methyl dihydrogen phosphate?
The IUPAC name of [(3S)-3-amino-1-[4-[(E)-C-methyl-N-(3-phenylpropoxy)carbonimidoyl]benzoyl]pyrrolidin-3-yl]methyl dihydrogen phosphate (CID 162533533) is [(3S)-3-amino-1-[4-[(E)-C-methyl-N-(3-phenylpropoxy)carbonimidoyl]benzoyl]pyrrolidin-3-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(3S)-3-amino-1-[4-[(E)-C-methyl-N-(3-phenylpropoxy)carbonimidoyl]benzoyl]pyrrolidin-3-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(3S)-3-amino-1-[4-[(E)-C-methyl-N-(3-phenylpropoxy)carbonimidoyl]benzoyl]pyrrolidin-3-yl]methyl dihydrogen phosphate is C/C(=N\OCCCc1ccccc1)c1ccc(C(=O)N2CC[C@@](N)(COP(=O)(O)O)C2)cc1.
What is the InChIKey of [(3S)-3-amino-1-[4-[(E)-C-methyl-N-(3-phenylpropoxy)carbonimidoyl]benzoyl]pyrrolidin-3-yl]methyl dihydrogen phosphate?
The InChIKey is PWSJXRMPENWESI-UPQSEYGOSA-N. The full InChI is InChI=1S/C23H30N3O6P/c1-18(25-31-15-5-8-19-6-3-2-4-7-19)20-9-11-21(12-10-20)22(27)26-14-13-23(24,16-26)17-32-33(28,29)30/h2-4,6-7,9-12H,5,8,13-17,24H2,1H3,(H2,28,29,30)/b25-18+/t23-/m0/s1.
What are the key properties of [(3S)-3-amino-1-[4-[(E)-C-methyl-N-(3-phenylpropoxy)carbonimidoyl]benzoyl]pyrrolidin-3-yl]methyl dihydrogen phosphate?
[(3S)-3-amino-1-[4-[(E)-C-methyl-N-(3-phenylpropoxy)carbonimidoyl]benzoyl]pyrrolidin-3-yl]methyl dihydrogen phosphate has a molecular weight of 475.48 g/mol, XLogP of 2.71, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-amino-1-[4-[(E)-C-methyl-N-(3-phenylpropoxy)carbonimidoyl]benzoyl]pyrrolidin-3-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 162533533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).