[2-[(2S,4S)-2-[[3-[(2R)-2-amino-3-methylbutanoyl]oxy-2,2-dimethylpropanoyl]oxymethoxycarbonyl]-4-cyclohexylpyrrolidin-1-yl]-2-oxoethyl]-oxo-(4-phenylbutyl)phosphanium

C34H52N2O8P+ — CID 70210600

IUPAC[2-[(2S,4S)-2-[[3-[(2R)-2-amino-3-methylbutanoyl]oxy-2,2-dimethylpropanoyl]oxymethoxycarbonyl]-4-cyclohexylpyrrolidin-1-yl]-2-oxoethyl]-oxo-(4-phenylbutyl)phosphanium
SMILESCC(C)[C@@H](N)C(=O)OCC(C)(C)C(=O)OCOC(=O)[C@@H]1C[C@@H](C2CCCCC2)CN1C(=O)C[P+](=O)CCCCc1ccccc1
InChIInChI=1S/C34H52N2O8P/c1-24(2)30(35)32(39)42-22-34(3,4)33(40)44-23-43-31(38)28-19-27(26-16-9-6-10-17-26)20-36(28)29(37)21-45(41)18-12-11-15-25-13-7-5-8-14-25/h5,7-8,13-14,24,26-28,30H,6,9-12,15-23,35H2,1-4H3/q+1/t27-,28+,30-/m1/s1
InChIKeyKBFKTLIIMCHHQC-OYKXOOMRSA-N
MW647.77 g/mol
LogP5.23
Rot. Bonds16

About [2-[(2S,4S)-2-[[3-[(2R)-2-amino-3-methylbutanoyl]oxy-2,2-dimethylpropanoyl]oxymethoxycarbonyl]-4-cyclohexylpyrrolidin-1-yl]-2-oxoethyl]-oxo-(4-phenylbutyl)phosphanium

[2-[(2S,4S)-2-[[3-[(2R)-2-amino-3-methylbutanoyl]oxy-2,2-dimethylpropanoyl]oxymethoxycarbonyl]-4-cyclohexylpyrrolidin-1-yl]-2-oxoethyl]-oxo-(4-phenylbutyl)phosphanium (PubChem CID 70210600) has the molecular formula C34H52N2O8P+ and a molecular weight of 647.77 g/mol. Its IUPAC name is [2-[(2S,4S)-2-[[3-[(2R)-2-amino-3-methylbutanoyl]oxy-2,2-dimethylpropanoyl]oxymethoxycarbonyl]-4-cyclohexylpyrrolidin-1-yl]-2-oxoethyl]-oxo-(4-phenylbutyl)phosphanium.

Molecular Properties

Compound Name[2-[(2S,4S)-2-[[3-[(2R)-2-amino-3-methylbutanoyl]oxy-2,2-dimethylpropanoyl]oxymethoxycarbonyl]-4-cyclohexylpyrrolidin-1-yl]-2-oxoethyl]-oxo-(4-phenylbutyl)phosphanium
PubChem CID70210600
Molecular FormulaC34H52N2O8P+
Molecular Weight647.77 g/mol
Exact Mass647.35
IUPAC Name[2-[(2S,4S)-2-[[3-[(2R)-2-amino-3-methylbutanoyl]oxy-2,2-dimethylpropanoyl]oxymethoxycarbonyl]-4-cyclohexylpyrrolidin-1-yl]-2-oxoethyl]-oxo-(4-phenylbutyl)phosphanium
SMILESCC(C)[C@@H](N)C(=O)OCC(C)(C)C(=O)OCOC(=O)[C@@H]1C[C@@H](C2CCCCC2)CN1C(=O)C[P+](=O)CCCCc1ccccc1
InChIInChI=1S/C34H52N2O8P/c1-24(2)30(35)32(39)42-22-34(3,4)33(40)44-23-43-31(38)28-19-27(26-16-9-6-10-17-26)20-36(28)29(37)21-45(41)18-12-11-15-25-13-7-5-8-14-25/h5,7-8,13-14,24,26-28,30H,6,9-12,15-23,35H2,1-4H3/q+1/t27-,28+,30-/m1/s1
InChIKeyKBFKTLIIMCHHQC-OYKXOOMRSA-N
XLogP5.23
TPSA142.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.77
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(2S,4S)-2-[[3-[(2R)-2-amino-3-methylbutanoyl]oxy-2,2-dimethylpropanoyl]oxymethoxycarbonyl]-4-cyclohexylpyrrolidin-1-yl]-2-oxoethyl]-oxo-(4-phenylbutyl)phosphanium?
The IUPAC name of [2-[(2S,4S)-2-[[3-[(2R)-2-amino-3-methylbutanoyl]oxy-2,2-dimethylpropanoyl]oxymethoxycarbonyl]-4-cyclohexylpyrrolidin-1-yl]-2-oxoethyl]-oxo-(4-phenylbutyl)phosphanium (CID 70210600) is [2-[(2S,4S)-2-[[3-[(2R)-2-amino-3-methylbutanoyl]oxy-2,2-dimethylpropanoyl]oxymethoxycarbonyl]-4-cyclohexylpyrrolidin-1-yl]-2-oxoethyl]-oxo-(4-phenylbutyl)phosphanium.
What is the SMILES notation for [2-[(2S,4S)-2-[[3-[(2R)-2-amino-3-methylbutanoyl]oxy-2,2-dimethylpropanoyl]oxymethoxycarbonyl]-4-cyclohexylpyrrolidin-1-yl]-2-oxoethyl]-oxo-(4-phenylbutyl)phosphanium?
The canonical SMILES for [2-[(2S,4S)-2-[[3-[(2R)-2-amino-3-methylbutanoyl]oxy-2,2-dimethylpropanoyl]oxymethoxycarbonyl]-4-cyclohexylpyrrolidin-1-yl]-2-oxoethyl]-oxo-(4-phenylbutyl)phosphanium is CC(C)[C@@H](N)C(=O)OCC(C)(C)C(=O)OCOC(=O)[C@@H]1C[C@@H](C2CCCCC2)CN1C(=O)C[P+](=O)CCCCc1ccccc1.
What is the InChIKey of [2-[(2S,4S)-2-[[3-[(2R)-2-amino-3-methylbutanoyl]oxy-2,2-dimethylpropanoyl]oxymethoxycarbonyl]-4-cyclohexylpyrrolidin-1-yl]-2-oxoethyl]-oxo-(4-phenylbutyl)phosphanium?
The InChIKey is KBFKTLIIMCHHQC-OYKXOOMRSA-N. The full InChI is InChI=1S/C34H52N2O8P/c1-24(2)30(35)32(39)42-22-34(3,4)33(40)44-23-43-31(38)28-19-27(26-16-9-6-10-17-26)20-36(28)29(37)21-45(41)18-12-11-15-25-13-7-5-8-14-25/h5,7-8,13-14,24,26-28,30H,6,9-12,15-23,35H2,1-4H3/q+1/t27-,28+,30-/m1/s1.
What are the key properties of [2-[(2S,4S)-2-[[3-[(2R)-2-amino-3-methylbutanoyl]oxy-2,2-dimethylpropanoyl]oxymethoxycarbonyl]-4-cyclohexylpyrrolidin-1-yl]-2-oxoethyl]-oxo-(4-phenylbutyl)phosphanium?
[2-[(2S,4S)-2-[[3-[(2R)-2-amino-3-methylbutanoyl]oxy-2,2-dimethylpropanoyl]oxymethoxycarbonyl]-4-cyclohexylpyrrolidin-1-yl]-2-oxoethyl]-oxo-(4-phenylbutyl)phosphanium has a molecular weight of 647.77 g/mol, XLogP of 5.23, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S,4S)-2-[[3-[(2R)-2-amino-3-methylbutanoyl]oxy-2,2-dimethylpropanoyl]oxymethoxycarbonyl]-4-cyclohexylpyrrolidin-1-yl]-2-oxoethyl]-oxo-(4-phenylbutyl)phosphanium is sourced from PubChem (CID 70210600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).