benzyl (2S)-2-[bis[[(2R)-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxy]phosphorylamino]propanoate

C30H44N3O9P — CID 175799052

IUPACbenzyl (2S)-2-[bis[[(2R)-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxy]phosphorylamino]propanoate
SMILESCOC[C@@]1(COP(=O)(N[C@@H](C)C(=O)OCc2ccccc2)OC[C@]2(COC)C(=O)C3CCN2CC3)C(=O)C2CCN1CC2
InChIInChI=1S/C30H44N3O9P/c1-22(28(36)40-17-23-7-5-4-6-8-23)31-43(37,41-20-29(18-38-2)26(34)24-9-13-32(29)14-10-24)42-21-30(19-39-3)27(35)25-11-15-33(30)16-12-25/h4-8,22,24-25H,9-21H2,1-3H3,(H,31,37)/t22-,29+,30+/m0/s1
InChIKeyGIUIRPOPTBIVRB-XOHQIPOJSA-N
MW621.67 g/mol
LogP2.21
Rot. Bonds15

About benzyl (2S)-2-[bis[[(2R)-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxy]phosphorylamino]propanoate

benzyl (2S)-2-[bis[[(2R)-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxy]phosphorylamino]propanoate (PubChem CID 175799052) has the molecular formula C30H44N3O9P and a molecular weight of 621.67 g/mol. Its IUPAC name is benzyl (2S)-2-[bis[[(2R)-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxy]phosphorylamino]propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[bis[[(2R)-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxy]phosphorylamino]propanoate
PubChem CID175799052
Molecular FormulaC30H44N3O9P
Molecular Weight621.67 g/mol
Exact Mass621.28
IUPAC Namebenzyl (2S)-2-[bis[[(2R)-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxy]phosphorylamino]propanoate
SMILESCOC[C@@]1(COP(=O)(N[C@@H](C)C(=O)OCc2ccccc2)OC[C@]2(COC)C(=O)C3CCN2CC3)C(=O)C2CCN1CC2
InChIInChI=1S/C30H44N3O9P/c1-22(28(36)40-17-23-7-5-4-6-8-23)31-43(37,41-20-29(18-38-2)26(34)24-9-13-32(29)14-10-24)42-21-30(19-39-3)27(35)25-11-15-33(30)16-12-25/h4-8,22,24-25H,9-21H2,1-3H3,(H,31,37)/t22-,29+,30+/m0/s1
InChIKeyGIUIRPOPTBIVRB-XOHQIPOJSA-N
XLogP2.21
TPSA132.94 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.67
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[bis[[(2R)-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxy]phosphorylamino]propanoate?
The IUPAC name of benzyl (2S)-2-[bis[[(2R)-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxy]phosphorylamino]propanoate (CID 175799052) is benzyl (2S)-2-[bis[[(2R)-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxy]phosphorylamino]propanoate.
What is the SMILES notation for benzyl (2S)-2-[bis[[(2R)-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxy]phosphorylamino]propanoate?
The canonical SMILES for benzyl (2S)-2-[bis[[(2R)-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxy]phosphorylamino]propanoate is COC[C@@]1(COP(=O)(N[C@@H](C)C(=O)OCc2ccccc2)OC[C@]2(COC)C(=O)C3CCN2CC3)C(=O)C2CCN1CC2.
What is the InChIKey of benzyl (2S)-2-[bis[[(2R)-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxy]phosphorylamino]propanoate?
The InChIKey is GIUIRPOPTBIVRB-XOHQIPOJSA-N. The full InChI is InChI=1S/C30H44N3O9P/c1-22(28(36)40-17-23-7-5-4-6-8-23)31-43(37,41-20-29(18-38-2)26(34)24-9-13-32(29)14-10-24)42-21-30(19-39-3)27(35)25-11-15-33(30)16-12-25/h4-8,22,24-25H,9-21H2,1-3H3,(H,31,37)/t22-,29+,30+/m0/s1.
What are the key properties of benzyl (2S)-2-[bis[[(2R)-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxy]phosphorylamino]propanoate?
benzyl (2S)-2-[bis[[(2R)-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxy]phosphorylamino]propanoate has a molecular weight of 621.67 g/mol, XLogP of 2.21, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[bis[[(2R)-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxy]phosphorylamino]propanoate is sourced from PubChem (CID 175799052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).