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

C22H25N5O8S — CID 23634659

IUPAC(2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-(4-nitrophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
SMILESO=C(NCc1ccccc1)NC[C@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C22H25N5O8S/c28-20(25-18(21(29)30)14-24-22(31)23-13-15-5-2-1-3-6-15)19-7-4-12-26(19)36(34,35)17-10-8-16(9-11-17)27(32)33/h1-3,5-6,8-11,18-19H,4,7,12-14H2,(H,25,28)(H,29,30)(H2,23,24,31)/t18-,19-/m0/s1
InChIKeySZADSWXBALAYGO-OALUTQOASA-N
MW519.54 g/mol
LogP0.82
Rot. Bonds10

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

(2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-(4-nitrophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid (PubChem CID 23634659) has the molecular formula C22H25N5O8S and a molecular weight of 519.54 g/mol. Its IUPAC name is (2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-(4-nitrophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-(4-nitrophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
PubChem CID23634659
Molecular FormulaC22H25N5O8S
Molecular Weight519.54 g/mol
Exact Mass519.14
IUPAC Name(2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-(4-nitrophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
SMILESO=C(NCc1ccccc1)NC[C@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C22H25N5O8S/c28-20(25-18(21(29)30)14-24-22(31)23-13-15-5-2-1-3-6-15)19-7-4-12-26(19)36(34,35)17-10-8-16(9-11-17)27(32)33/h1-3,5-6,8-11,18-19H,4,7,12-14H2,(H,25,28)(H,29,30)(H2,23,24,31)/t18-,19-/m0/s1
InChIKeySZADSWXBALAYGO-OALUTQOASA-N
XLogP0.82
TPSA188.05 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.54
LogP ≤ 50.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-(4-nitrophenyl)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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-(4-nitrophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-(4-nitrophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid (CID 23634659) is (2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-(4-nitrophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-(4-nitrophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-(4-nitrophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid is O=C(NCc1ccccc1)NC[C@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O.
What is the InChIKey of (2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-(4-nitrophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
The InChIKey is SZADSWXBALAYGO-OALUTQOASA-N. The full InChI is InChI=1S/C22H25N5O8S/c28-20(25-18(21(29)30)14-24-22(31)23-13-15-5-2-1-3-6-15)19-7-4-12-26(19)36(34,35)17-10-8-16(9-11-17)27(32)33/h1-3,5-6,8-11,18-19H,4,7,12-14H2,(H,25,28)(H,29,30)(H2,23,24,31)/t18-,19-/m0/s1.
What are the key properties of (2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-(4-nitrophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
(2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-(4-nitrophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid has a molecular weight of 519.54 g/mol, XLogP of 0.82, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-(4-nitrophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 23634659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).