2-[[1-[(2R)-1-[(2S,4S)-4-[4-(2-diethoxyphosphorylethyl)phenoxy]-2-methoxycarbonylpyrrolidin-1-yl]-1-oxooctan-2-yl]imidazol-4-yl]carbamoyl]benzenesulfonic acid

C36H49N4O11PS — CID 10417763

IUPAC2-[[1-[(2R)-1-[(2S,4S)-4-[4-(2-diethoxyphosphorylethyl)phenoxy]-2-methoxycarbonylpyrrolidin-1-yl]-1-oxooctan-2-yl]imidazol-4-yl]carbamoyl]benzenesulfonic acid
SMILESCCCCCC[C@H](C(=O)N1C[C@@H](Oc2ccc(CCP(=O)(OCC)OCC)cc2)C[C@H]1C(=O)OC)n1cnc(NC(=O)c2ccccc2S(=O)(=O)O)c1
InChIInChI=1S/C36H49N4O11PS/c1-5-8-9-10-14-30(39-24-33(37-25-39)38-34(41)29-13-11-12-15-32(29)53(45,46)47)35(42)40-23-28(22-31(40)36(43)48-4)51-27-18-16-26(17-19-27)20-21-52(44,49-6-2)50-7-3/h11-13,15-19,24-25,28,30-31H,5-10,14,20-23H2,1-4H3,(H,38,41)(H,45,46,47)/t28-,30+,31-/m0/s1
InChIKeyBHVQZRLMMAJQEV-NBZVVWIMSA-N
MW776.85 g/mol
LogP5.92
Rot. Bonds20

About 2-[[1-[(2R)-1-[(2S,4S)-4-[4-(2-diethoxyphosphorylethyl)phenoxy]-2-methoxycarbonylpyrrolidin-1-yl]-1-oxooctan-2-yl]imidazol-4-yl]carbamoyl]benzenesulfonic acid

2-[[1-[(2R)-1-[(2S,4S)-4-[4-(2-diethoxyphosphorylethyl)phenoxy]-2-methoxycarbonylpyrrolidin-1-yl]-1-oxooctan-2-yl]imidazol-4-yl]carbamoyl]benzenesulfonic acid (PubChem CID 10417763) has the molecular formula C36H49N4O11PS and a molecular weight of 776.85 g/mol. Its IUPAC name is 2-[[1-[(2R)-1-[(2S,4S)-4-[4-(2-diethoxyphosphorylethyl)phenoxy]-2-methoxycarbonylpyrrolidin-1-yl]-1-oxooctan-2-yl]imidazol-4-yl]carbamoyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[[1-[(2R)-1-[(2S,4S)-4-[4-(2-diethoxyphosphorylethyl)phenoxy]-2-methoxycarbonylpyrrolidin-1-yl]-1-oxooctan-2-yl]imidazol-4-yl]carbamoyl]benzenesulfonic acid
PubChem CID10417763
Molecular FormulaC36H49N4O11PS
Molecular Weight776.85 g/mol
Exact Mass776.29
IUPAC Name2-[[1-[(2R)-1-[(2S,4S)-4-[4-(2-diethoxyphosphorylethyl)phenoxy]-2-methoxycarbonylpyrrolidin-1-yl]-1-oxooctan-2-yl]imidazol-4-yl]carbamoyl]benzenesulfonic acid
SMILESCCCCCC[C@H](C(=O)N1C[C@@H](Oc2ccc(CCP(=O)(OCC)OCC)cc2)C[C@H]1C(=O)OC)n1cnc(NC(=O)c2ccccc2S(=O)(=O)O)c1
InChIInChI=1S/C36H49N4O11PS/c1-5-8-9-10-14-30(39-24-33(37-25-39)38-34(41)29-13-11-12-15-32(29)53(45,46)47)35(42)40-23-28(22-31(40)36(43)48-4)51-27-18-16-26(17-19-27)20-21-52(44,49-6-2)50-7-3/h11-13,15-19,24-25,28,30-31H,5-10,14,20-23H2,1-4H3,(H,38,41)(H,45,46,47)/t28-,30+,31-/m0/s1
InChIKeyBHVQZRLMMAJQEV-NBZVVWIMSA-N
XLogP5.92
TPSA192.66 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500776.85
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(2R)-1-[(2S,4S)-4-[4-(2-diethoxyphosphorylethyl)phenoxy]-2-methoxycarbonylpyrrolidin-1-yl]-1-oxooctan-2-yl]imidazol-4-yl]carbamoyl]benzenesulfonic acid?
The IUPAC name of 2-[[1-[(2R)-1-[(2S,4S)-4-[4-(2-diethoxyphosphorylethyl)phenoxy]-2-methoxycarbonylpyrrolidin-1-yl]-1-oxooctan-2-yl]imidazol-4-yl]carbamoyl]benzenesulfonic acid (CID 10417763) is 2-[[1-[(2R)-1-[(2S,4S)-4-[4-(2-diethoxyphosphorylethyl)phenoxy]-2-methoxycarbonylpyrrolidin-1-yl]-1-oxooctan-2-yl]imidazol-4-yl]carbamoyl]benzenesulfonic acid.
What is the SMILES notation for 2-[[1-[(2R)-1-[(2S,4S)-4-[4-(2-diethoxyphosphorylethyl)phenoxy]-2-methoxycarbonylpyrrolidin-1-yl]-1-oxooctan-2-yl]imidazol-4-yl]carbamoyl]benzenesulfonic acid?
The canonical SMILES for 2-[[1-[(2R)-1-[(2S,4S)-4-[4-(2-diethoxyphosphorylethyl)phenoxy]-2-methoxycarbonylpyrrolidin-1-yl]-1-oxooctan-2-yl]imidazol-4-yl]carbamoyl]benzenesulfonic acid is CCCCCC[C@H](C(=O)N1C[C@@H](Oc2ccc(CCP(=O)(OCC)OCC)cc2)C[C@H]1C(=O)OC)n1cnc(NC(=O)c2ccccc2S(=O)(=O)O)c1.
What is the InChIKey of 2-[[1-[(2R)-1-[(2S,4S)-4-[4-(2-diethoxyphosphorylethyl)phenoxy]-2-methoxycarbonylpyrrolidin-1-yl]-1-oxooctan-2-yl]imidazol-4-yl]carbamoyl]benzenesulfonic acid?
The InChIKey is BHVQZRLMMAJQEV-NBZVVWIMSA-N. The full InChI is InChI=1S/C36H49N4O11PS/c1-5-8-9-10-14-30(39-24-33(37-25-39)38-34(41)29-13-11-12-15-32(29)53(45,46)47)35(42)40-23-28(22-31(40)36(43)48-4)51-27-18-16-26(17-19-27)20-21-52(44,49-6-2)50-7-3/h11-13,15-19,24-25,28,30-31H,5-10,14,20-23H2,1-4H3,(H,38,41)(H,45,46,47)/t28-,30+,31-/m0/s1.
What are the key properties of 2-[[1-[(2R)-1-[(2S,4S)-4-[4-(2-diethoxyphosphorylethyl)phenoxy]-2-methoxycarbonylpyrrolidin-1-yl]-1-oxooctan-2-yl]imidazol-4-yl]carbamoyl]benzenesulfonic acid?
2-[[1-[(2R)-1-[(2S,4S)-4-[4-(2-diethoxyphosphorylethyl)phenoxy]-2-methoxycarbonylpyrrolidin-1-yl]-1-oxooctan-2-yl]imidazol-4-yl]carbamoyl]benzenesulfonic acid has a molecular weight of 776.85 g/mol, XLogP of 5.92, 20 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(2R)-1-[(2S,4S)-4-[4-(2-diethoxyphosphorylethyl)phenoxy]-2-methoxycarbonylpyrrolidin-1-yl]-1-oxooctan-2-yl]imidazol-4-yl]carbamoyl]benzenesulfonic acid is sourced from PubChem (CID 10417763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).