1-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

C17H29N5O6 — CID 22659671

IUPAC1-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(NC(=O)C(NC(=O)C(N)CC(N)=O)C(C)C)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C17H29N5O6/c1-8(2)13(21-14(24)10(18)7-12(19)23)15(25)20-9(3)16(26)22-6-4-5-11(22)17(27)28/h8-11,13H,4-7,18H2,1-3H3,(H2,19,23)(H,20,25)(H,21,24)(H,27,28)
InChIKeyCGERBUYJBBWSNP-UHFFFAOYSA-N
MW399.45 g/mol
LogP-2.09
Rot. Bonds9

About 1-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

1-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 22659671) has the molecular formula C17H29N5O6 and a molecular weight of 399.45 g/mol. Its IUPAC name is 1-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID22659671
Molecular FormulaC17H29N5O6
Molecular Weight399.45 g/mol
Exact Mass399.21
IUPAC Name1-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(NC(=O)C(NC(=O)C(N)CC(N)=O)C(C)C)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C17H29N5O6/c1-8(2)13(21-14(24)10(18)7-12(19)23)15(25)20-9(3)16(26)22-6-4-5-11(22)17(27)28/h8-11,13H,4-7,18H2,1-3H3,(H2,19,23)(H,20,25)(H,21,24)(H,27,28)
InChIKeyCGERBUYJBBWSNP-UHFFFAOYSA-N
XLogP-2.09
TPSA184.92 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 5-2.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 1-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]propanoyl]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

Related Compounds

1-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 22658473
1-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 22700186
1-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 22656880
1-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
CID 18254200
1-[5-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
CID 18484488
1-[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 22652291
4-amino-2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 22652358
1-[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 18219021
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 175893417
1-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid
CID 18484688
1-[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 18224166
(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
CID 24759648

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (CID 22659671) is 1-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is CC(NC(=O)C(NC(=O)C(N)CC(N)=O)C(C)C)C(=O)N1CCCC1C(=O)O.
What is the InChIKey of 1-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is CGERBUYJBBWSNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O6/c1-8(2)13(21-14(24)10(18)7-12(19)23)15(25)20-9(3)16(26)22-6-4-5-11(22)17(27)28/h8-11,13H,4-7,18H2,1-3H3,(H2,19,23)(H,20,25)(H,21,24)(H,27,28).
What are the key properties of 1-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
1-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 399.45 g/mol, XLogP of -2.09, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 22659671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).