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

C23H28N4O6S — CID 11989897

IUPAC3-(benzylcarbamoylamino)-2-[[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
SMILESCc1ccc(S(=O)(=O)N2CCCC2C(=O)NC(CNC(=O)NCc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C23H28N4O6S/c1-16-9-11-18(12-10-16)34(32,33)27-13-5-8-20(27)21(28)26-19(22(29)30)15-25-23(31)24-14-17-6-3-2-4-7-17/h2-4,6-7,9-12,19-20H,5,8,13-15H2,1H3,(H,26,28)(H,29,30)(H2,24,25,31)
InChIKeyWEMLBWZANDATFQ-UHFFFAOYSA-N
MW488.57 g/mol
LogP1.22
Rot. Bonds9

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

3-(benzylcarbamoylamino)-2-[[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid (PubChem CID 11989897) has the molecular formula C23H28N4O6S and a molecular weight of 488.57 g/mol. Its IUPAC name is 3-(benzylcarbamoylamino)-2-[[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(benzylcarbamoylamino)-2-[[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
PubChem CID11989897
Molecular FormulaC23H28N4O6S
Molecular Weight488.57 g/mol
Exact Mass488.17
IUPAC Name3-(benzylcarbamoylamino)-2-[[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
SMILESCc1ccc(S(=O)(=O)N2CCCC2C(=O)NC(CNC(=O)NCc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C23H28N4O6S/c1-16-9-11-18(12-10-16)34(32,33)27-13-5-8-20(27)21(28)26-19(22(29)30)15-25-23(31)24-14-17-6-3-2-4-7-17/h2-4,6-7,9-12,19-20H,5,8,13-15H2,1H3,(H,26,28)(H,29,30)(H2,24,25,31)
InChIKeyWEMLBWZANDATFQ-UHFFFAOYSA-N
XLogP1.22
TPSA144.91 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 51.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 3-(benzylcarbamoylamino)-2-[[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(benzylcarbamoylamino)-2-[[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 11990269
2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-(hydrazinecarbonylamino)propanoic acid
CID 138611847
(2R)-2-methyl-3-[[(2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 97324577
3-(6-aminohexylcarbamoylamino)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]propanoic acid
CID 138611813
3-(5-aminopentylcarbamoylamino)-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]propanoic acid
CID 138611850
3-[(2-aminoacetyl)amino]-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]propanoic acid
CID 138611801
(2S)-3-(4-chlorophenyl)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 21129661
1-(benzenesulfonyl)-N-[(4-methylphenyl)methyl]piperidine-2-carboxamide
CID 4669339
(2S)-3-(4-methoxyphenyl)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 21129666
2-[[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 18510639
(2S)-2-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 12968250
(2S)-3-amino-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]propanoic acid
CID 131965367

Frequently Asked Questions

What is the IUPAC name of 3-(benzylcarbamoylamino)-2-[[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-(benzylcarbamoylamino)-2-[[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid (CID 11989897) is 3-(benzylcarbamoylamino)-2-[[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-(benzylcarbamoylamino)-2-[[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-(benzylcarbamoylamino)-2-[[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid is Cc1ccc(S(=O)(=O)N2CCCC2C(=O)NC(CNC(=O)NCc2ccccc2)C(=O)O)cc1.
What is the InChIKey of 3-(benzylcarbamoylamino)-2-[[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
The InChIKey is WEMLBWZANDATFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O6S/c1-16-9-11-18(12-10-16)34(32,33)27-13-5-8-20(27)21(28)26-19(22(29)30)15-25-23(31)24-14-17-6-3-2-4-7-17/h2-4,6-7,9-12,19-20H,5,8,13-15H2,1H3,(H,26,28)(H,29,30)(H2,24,25,31).
What are the key properties of 3-(benzylcarbamoylamino)-2-[[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
3-(benzylcarbamoylamino)-2-[[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid has a molecular weight of 488.57 g/mol, XLogP of 1.22, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylcarbamoylamino)-2-[[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 11989897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).