(2S,4R)-1-[(2S,4S)-4-[(2-aminoacetyl)amino]pyrrolidine-2-carbonyl]-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]pyrrolidine-2-carboxylic acid

C22H31N5O6 — CID 70290974

IUPAC(2S,4R)-1-[(2S,4S)-4-[(2-aminoacetyl)amino]pyrrolidine-2-carbonyl]-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]pyrrolidine-2-carboxylic acid
SMILESNCC(=O)N[C@@H]1CN[C@H](C(=O)N2C[C@H](NC(=O)[C@H](O)CCc3ccccc3)C[C@H]2C(=O)O)C1
InChIInChI=1S/C22H31N5O6/c23-10-19(29)25-14-8-16(24-11-14)21(31)27-12-15(9-17(27)22(32)33)26-20(30)18(28)7-6-13-4-2-1-3-5-13/h1-5,14-18,24,28H,6-12,23H2,(H,25,29)(H,26,30)(H,32,33)/t14-,15+,16-,17-,18+/m0/s1
InChIKeyVWYYJVHJVZVVNK-FLXSYLCISA-N
MW461.52 g/mol
LogP-2.04
Rot. Bonds9

About (2S,4R)-1-[(2S,4S)-4-[(2-aminoacetyl)amino]pyrrolidine-2-carbonyl]-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]pyrrolidine-2-carboxylic acid

(2S,4R)-1-[(2S,4S)-4-[(2-aminoacetyl)amino]pyrrolidine-2-carbonyl]-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]pyrrolidine-2-carboxylic acid (PubChem CID 70290974) has the molecular formula C22H31N5O6 and a molecular weight of 461.52 g/mol. Its IUPAC name is (2S,4R)-1-[(2S,4S)-4-[(2-aminoacetyl)amino]pyrrolidine-2-carbonyl]-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-[(2S,4S)-4-[(2-aminoacetyl)amino]pyrrolidine-2-carbonyl]-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]pyrrolidine-2-carboxylic acid
PubChem CID70290974
Molecular FormulaC22H31N5O6
Molecular Weight461.52 g/mol
Exact Mass461.23
IUPAC Name(2S,4R)-1-[(2S,4S)-4-[(2-aminoacetyl)amino]pyrrolidine-2-carbonyl]-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]pyrrolidine-2-carboxylic acid
SMILESNCC(=O)N[C@@H]1CN[C@H](C(=O)N2C[C@H](NC(=O)[C@H](O)CCc3ccccc3)C[C@H]2C(=O)O)C1
InChIInChI=1S/C22H31N5O6/c23-10-19(29)25-14-8-16(24-11-14)21(31)27-12-15(9-17(27)22(32)33)26-20(30)18(28)7-6-13-4-2-1-3-5-13/h1-5,14-18,24,28H,6-12,23H2,(H,25,29)(H,26,30)(H,32,33)/t14-,15+,16-,17-,18+/m0/s1
InChIKeyVWYYJVHJVZVVNK-FLXSYLCISA-N
XLogP-2.04
TPSA174.09 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.52
LogP ≤ 5-2.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (2S,4R)-1-[(2S,4S)-4-[(2-aminoacetyl)amino]pyrrolidine-2-carbonyl]-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]pyrrolidine-2-carboxylic 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,4R)-1-[(2S,4S)-4-[(2-aminoacetyl)amino]pyrrolidine-2-carbonyl]-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-[(2S,4S)-4-[(2-aminoacetyl)amino]pyrrolidine-2-carbonyl]-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]pyrrolidine-2-carboxylic acid (CID 70290974) is (2S,4R)-1-[(2S,4S)-4-[(2-aminoacetyl)amino]pyrrolidine-2-carbonyl]-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-[(2S,4S)-4-[(2-aminoacetyl)amino]pyrrolidine-2-carbonyl]-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-[(2S,4S)-4-[(2-aminoacetyl)amino]pyrrolidine-2-carbonyl]-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]pyrrolidine-2-carboxylic acid is NCC(=O)N[C@@H]1CN[C@H](C(=O)N2C[C@H](NC(=O)[C@H](O)CCc3ccccc3)C[C@H]2C(=O)O)C1.
What is the InChIKey of (2S,4R)-1-[(2S,4S)-4-[(2-aminoacetyl)amino]pyrrolidine-2-carbonyl]-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]pyrrolidine-2-carboxylic acid?
The InChIKey is VWYYJVHJVZVVNK-FLXSYLCISA-N. The full InChI is InChI=1S/C22H31N5O6/c23-10-19(29)25-14-8-16(24-11-14)21(31)27-12-15(9-17(27)22(32)33)26-20(30)18(28)7-6-13-4-2-1-3-5-13/h1-5,14-18,24,28H,6-12,23H2,(H,25,29)(H,26,30)(H,32,33)/t14-,15+,16-,17-,18+/m0/s1.
What are the key properties of (2S,4R)-1-[(2S,4S)-4-[(2-aminoacetyl)amino]pyrrolidine-2-carbonyl]-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]pyrrolidine-2-carboxylic acid?
(2S,4R)-1-[(2S,4S)-4-[(2-aminoacetyl)amino]pyrrolidine-2-carbonyl]-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]pyrrolidine-2-carboxylic acid has a molecular weight of 461.52 g/mol, XLogP of -2.04, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S,4S)-4-[(2-aminoacetyl)amino]pyrrolidine-2-carbonyl]-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 70290974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).