1-[(2R)-2-(hexadecylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid

C30H50N2O5S — CID 67652819

IUPAC1-[(2R)-2-(hexadecylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
SMILESCCCCCCCCCCCCCCCCS(=O)(=O)N[C@H](Cc1ccccc1)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C30H50N2O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-24-38(36,37)31-27(25-26-20-16-15-17-21-26)29(33)32-23-19-22-28(32)30(34)35/h15-17,20-21,27-28,31H,2-14,18-19,22-25H2,1H3,(H,34,35)/t27-,28?/m1/s1
InChIKeyPDKVOWPPAZWIDQ-QXPUDEPPSA-N
MW550.81 g/mol
LogP6.07
Rot. Bonds21

About 1-[(2R)-2-(hexadecylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid

1-[(2R)-2-(hexadecylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 67652819) has the molecular formula C30H50N2O5S and a molecular weight of 550.81 g/mol. Its IUPAC name is 1-[(2R)-2-(hexadecylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2R)-2-(hexadecylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
PubChem CID67652819
Molecular FormulaC30H50N2O5S
Molecular Weight550.81 g/mol
Exact Mass550.34
IUPAC Name1-[(2R)-2-(hexadecylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
SMILESCCCCCCCCCCCCCCCCS(=O)(=O)N[C@H](Cc1ccccc1)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C30H50N2O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-24-38(36,37)31-27(25-26-20-16-15-17-21-26)29(33)32-23-19-22-28(32)30(34)35/h15-17,20-21,27-28,31H,2-14,18-19,22-25H2,1H3,(H,34,35)/t27-,28?/m1/s1
InChIKeyPDKVOWPPAZWIDQ-QXPUDEPPSA-N
XLogP6.07
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.81
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R)-3-phenyl-2-(propan-2-ylsulfamoylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 67652168
(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 10039116
1-[2-(butylsulfonylamino)-4-methylsulfonylbutanoyl]pyrrolidine-2-carboxylic acid
CID 154526033
benzyl (2S)-1-[(2R)-2-(ethylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 15385777
(2S)-1-[(2R)-2-(benzylsulfonylamino)-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 86700986
(2R)-1-[(2S)-2-(3-hydroxybutanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 71407969
(2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]-N-[[1-(N-octanoylcarbamimidoyl)piperidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 173335080
(2S)-N-[[1-(N-dodecanoylcarbamimidoyl)piperidin-4-yl]methyl]-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 173335062
2-[(1-butylsulfonylpyrrolidine-2-carbonyl)amino]-3-phenylpropanoic acid
CID 18509091
(2S)-1-[(2R)-2-(benzylsulfonylamino)-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid
CID 46899741
(2S)-1-[5-(butoxycarbonylamino)-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carboxylic acid
CID 70550239
N-[(2S)-1-morpholin-4-yl-1-oxo-3-phenylpropan-2-yl]propane-1-sulfonamide
CID 110347269

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(hexadecylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(2R)-2-(hexadecylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid (CID 67652819) is 1-[(2R)-2-(hexadecylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(2R)-2-(hexadecylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(2R)-2-(hexadecylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid is CCCCCCCCCCCCCCCCS(=O)(=O)N[C@H](Cc1ccccc1)C(=O)N1CCCC1C(=O)O.
What is the InChIKey of 1-[(2R)-2-(hexadecylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is PDKVOWPPAZWIDQ-QXPUDEPPSA-N. The full InChI is InChI=1S/C30H50N2O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-24-38(36,37)31-27(25-26-20-16-15-17-21-26)29(33)32-23-19-22-28(32)30(34)35/h15-17,20-21,27-28,31H,2-14,18-19,22-25H2,1H3,(H,34,35)/t27-,28?/m1/s1.
What are the key properties of 1-[(2R)-2-(hexadecylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid?
1-[(2R)-2-(hexadecylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 550.81 g/mol, XLogP of 6.07, 21 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(hexadecylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67652819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).