[(1R,3S)-1-amino-3-[(6R)-6-(5-methoxypentyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate

C22H36NO5P — CID 118877603

IUPAC[(1R,3S)-1-amino-3-[(6R)-6-(5-methoxypentyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate
SMILESCOCCCCC[C@@H]1CCc2cc([C@H]3CC[C@](N)(COP(=O)(O)O)C3)ccc2C1
InChIInChI=1S/C22H36NO5P/c1-27-12-4-2-3-5-17-6-7-19-14-20(9-8-18(19)13-17)21-10-11-22(23,15-21)16-28-29(24,25)26/h8-9,14,17,21H,2-7,10-13,15-16,23H2,1H3,(H2,24,25,26)/t17-,21+,22-/m1/s1
InChIKeyZJPSQGKCYKMKSJ-VOQZNFBZSA-N
MW425.51 g/mol
LogP4.07
Rot. Bonds10

About [(1R,3S)-1-amino-3-[(6R)-6-(5-methoxypentyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate

[(1R,3S)-1-amino-3-[(6R)-6-(5-methoxypentyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate (PubChem CID 118877603) has the molecular formula C22H36NO5P and a molecular weight of 425.51 g/mol. Its IUPAC name is [(1R,3S)-1-amino-3-[(6R)-6-(5-methoxypentyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(1R,3S)-1-amino-3-[(6R)-6-(5-methoxypentyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate
PubChem CID118877603
Molecular FormulaC22H36NO5P
Molecular Weight425.51 g/mol
Exact Mass425.23
IUPAC Name[(1R,3S)-1-amino-3-[(6R)-6-(5-methoxypentyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate
SMILESCOCCCCC[C@@H]1CCc2cc([C@H]3CC[C@](N)(COP(=O)(O)O)C3)ccc2C1
InChIInChI=1S/C22H36NO5P/c1-27-12-4-2-3-5-17-6-7-19-14-20(9-8-18(19)13-17)21-10-11-22(23,15-21)16-28-29(24,25)26/h8-9,14,17,21H,2-7,10-13,15-16,23H2,1H3,(H2,24,25,26)/t17-,21+,22-/m1/s1
InChIKeyZJPSQGKCYKMKSJ-VOQZNFBZSA-N
XLogP4.07
TPSA102.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-1-amino-3-[(6R)-6-(5-methoxypentyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate?
The IUPAC name of [(1R,3S)-1-amino-3-[(6R)-6-(5-methoxypentyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate (CID 118877603) is [(1R,3S)-1-amino-3-[(6R)-6-(5-methoxypentyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate.
What is the SMILES notation for [(1R,3S)-1-amino-3-[(6R)-6-(5-methoxypentyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate?
The canonical SMILES for [(1R,3S)-1-amino-3-[(6R)-6-(5-methoxypentyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate is COCCCCC[C@@H]1CCc2cc([C@H]3CC[C@](N)(COP(=O)(O)O)C3)ccc2C1.
What is the InChIKey of [(1R,3S)-1-amino-3-[(6R)-6-(5-methoxypentyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate?
The InChIKey is ZJPSQGKCYKMKSJ-VOQZNFBZSA-N. The full InChI is InChI=1S/C22H36NO5P/c1-27-12-4-2-3-5-17-6-7-19-14-20(9-8-18(19)13-17)21-10-11-22(23,15-21)16-28-29(24,25)26/h8-9,14,17,21H,2-7,10-13,15-16,23H2,1H3,(H2,24,25,26)/t17-,21+,22-/m1/s1.
What are the key properties of [(1R,3S)-1-amino-3-[(6R)-6-(5-methoxypentyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate?
[(1R,3S)-1-amino-3-[(6R)-6-(5-methoxypentyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate has a molecular weight of 425.51 g/mol, XLogP of 4.07, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-1-amino-3-[(6R)-6-(5-methoxypentyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate is sourced from PubChem (CID 118877603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).