(2S)-2-[[(2S)-1-(4-aminophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(benzylcarbamoylamino)propanoic acid

C22H27N5O6S — CID 23636383

IUPAC(2S)-2-[[(2S)-1-(4-aminophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(benzylcarbamoylamino)propanoic acid
SMILESNc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@@H](CNC(=O)NCc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C22H27N5O6S/c23-16-8-10-17(11-9-16)34(32,33)27-12-4-7-19(27)20(28)26-18(21(29)30)14-25-22(31)24-13-15-5-2-1-3-6-15/h1-3,5-6,8-11,18-19H,4,7,12-14,23H2,(H,26,28)(H,29,30)(H2,24,25,31)/t18-,19-/m0/s1
InChIKeyFLDMBJLGETWWTE-OALUTQOASA-N
MW489.55 g/mol
LogP0.49
Rot. Bonds9

About (2S)-2-[[(2S)-1-(4-aminophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(benzylcarbamoylamino)propanoic acid

(2S)-2-[[(2S)-1-(4-aminophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(benzylcarbamoylamino)propanoic acid (PubChem CID 23636383) has the molecular formula C22H27N5O6S and a molecular weight of 489.55 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-(4-aminophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(benzylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-(4-aminophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(benzylcarbamoylamino)propanoic acid
PubChem CID23636383
Molecular FormulaC22H27N5O6S
Molecular Weight489.55 g/mol
Exact Mass489.17
IUPAC Name(2S)-2-[[(2S)-1-(4-aminophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(benzylcarbamoylamino)propanoic acid
SMILESNc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@@H](CNC(=O)NCc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C22H27N5O6S/c23-16-8-10-17(11-9-16)34(32,33)27-12-4-7-19(27)20(28)26-18(21(29)30)14-25-22(31)24-13-15-5-2-1-3-6-15/h1-3,5-6,8-11,18-19H,4,7,12-14,23H2,(H,26,28)(H,29,30)(H2,24,25,31)/t18-,19-/m0/s1
InChIKeyFLDMBJLGETWWTE-OALUTQOASA-N
XLogP0.49
TPSA170.93 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 50.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-(4-aminophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(benzylcarbamoylamino)propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-(4-aminophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(benzylcarbamoylamino)propanoic acid (CID 23636383) is (2S)-2-[[(2S)-1-(4-aminophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(benzylcarbamoylamino)propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-(4-aminophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(benzylcarbamoylamino)propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-(4-aminophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(benzylcarbamoylamino)propanoic acid is Nc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@@H](CNC(=O)NCc2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[(2S)-1-(4-aminophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(benzylcarbamoylamino)propanoic acid?
The InChIKey is FLDMBJLGETWWTE-OALUTQOASA-N. The full InChI is InChI=1S/C22H27N5O6S/c23-16-8-10-17(11-9-16)34(32,33)27-12-4-7-19(27)20(28)26-18(21(29)30)14-25-22(31)24-13-15-5-2-1-3-6-15/h1-3,5-6,8-11,18-19H,4,7,12-14,23H2,(H,26,28)(H,29,30)(H2,24,25,31)/t18-,19-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-(4-aminophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(benzylcarbamoylamino)propanoic acid?
(2S)-2-[[(2S)-1-(4-aminophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(benzylcarbamoylamino)propanoic acid has a molecular weight of 489.55 g/mol, XLogP of 0.49, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-(4-aminophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(benzylcarbamoylamino)propanoic acid is sourced from PubChem (CID 23636383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).