1-[1-[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid

C22H38N4O5 — CID 22706313

IUPAC1-[1-[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
SMILESCCC(C)C(NC(=O)C(N)CC(C)C)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C22H38N4O5/c1-5-14(4)18(24-19(27)15(23)12-13(2)3)21(29)25-10-6-8-16(25)20(28)26-11-7-9-17(26)22(30)31/h13-18H,5-12,23H2,1-4H3,(H,24,27)(H,30,31)
InChIKeyHGLSKJROFYXFOK-UHFFFAOYSA-N
MW438.57 g/mol
LogP0.96
Rot. Bonds9

About 1-[1-[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid

1-[1-[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 22706313) has the molecular formula C22H38N4O5 and a molecular weight of 438.57 g/mol. Its IUPAC name is 1-[1-[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[1-[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
PubChem CID22706313
Molecular FormulaC22H38N4O5
Molecular Weight438.57 g/mol
Exact Mass438.28
IUPAC Name1-[1-[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
SMILESCCC(C)C(NC(=O)C(N)CC(C)C)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C22H38N4O5/c1-5-14(4)18(24-19(27)15(23)12-13(2)3)21(29)25-10-6-8-16(25)20(28)26-11-7-9-17(26)22(30)31/h13-18H,5-12,23H2,1-4H3,(H,24,27)(H,30,31)
InChIKeyHGLSKJROFYXFOK-UHFFFAOYSA-N
XLogP0.96
TPSA133.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[1-[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

1-[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 22702646
1-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid
CID 22706353
(2R)-1-[(2S,3R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid
CID 145456526
1-[2-[2-[(2-amino-3-carboxypropanoyl)amino]propanoylamino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18246700
1-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18258668
(2R)-1-[(2S,3S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 145458956
1-[1-[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 18295694
1-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18749285
1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 22702252
1-[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 18262358
(2S)-1-[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 10129696
1-[2-(carbamoylamino)-3-methylpentanoyl]piperidine-2-carboxylic acid
CID 43171082

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[1-[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid (CID 22706313) is 1-[1-[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[1-[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[1-[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid is CCC(C)C(NC(=O)C(N)CC(C)C)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)O.
What is the InChIKey of 1-[1-[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is HGLSKJROFYXFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O5/c1-5-14(4)18(24-19(27)15(23)12-13(2)3)21(29)25-10-6-8-16(25)20(28)26-11-7-9-17(26)22(30)31/h13-18H,5-12,23H2,1-4H3,(H,24,27)(H,30,31).
What are the key properties of 1-[1-[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?
1-[1-[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 438.57 g/mol, XLogP of 0.96, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 22706313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).