2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid

C16H27N5O6 — CID 22655170

IUPAC2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)C1CCCN1C(=O)CNC(=O)C(N)CC(N)=O)C(=O)O
InChIInChI=1S/C16H27N5O6/c1-8(2)13(16(26)27)20-15(25)10-4-3-5-21(10)12(23)7-19-14(24)9(17)6-11(18)22/h8-10,13H,3-7,17H2,1-2H3,(H2,18,22)(H,19,24)(H,20,25)(H,26,27)
InChIKeyPVJYKOYBAFHOBA-UHFFFAOYSA-N
MW385.42 g/mol
LogP-2.48
Rot. Bonds9

About 2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid

2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid (PubChem CID 22655170) has the molecular formula C16H27N5O6 and a molecular weight of 385.42 g/mol. Its IUPAC name is 2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
PubChem CID22655170
Molecular FormulaC16H27N5O6
Molecular Weight385.42 g/mol
Exact Mass385.20
IUPAC Name2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)C1CCCN1C(=O)CNC(=O)C(N)CC(N)=O)C(=O)O
InChIInChI=1S/C16H27N5O6/c1-8(2)13(16(26)27)20-15(25)10-4-3-5-21(10)12(23)7-19-14(24)9(17)6-11(18)22/h8-10,13H,3-7,17H2,1-2H3,(H2,18,22)(H,19,24)(H,20,25)(H,26,27)
InChIKeyPVJYKOYBAFHOBA-UHFFFAOYSA-N
XLogP-2.48
TPSA184.92 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 5-2.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid with MolForge

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Related Compounds

4-amino-5-[[2-[2-[(1-carboxy-2-methylpropyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 18265528
2-[[1-[2-(2-aminopropanoylamino)acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
CID 18235648
2-[[4-amino-2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 18490303
2-[[(2S)-2-[[(2S)-1-[2-[(2-aminoacetyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]acetic acid
CID 46908953
2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid
CID 175759885
2-[[1-[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 18477864
2-[[1-[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 18490537
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid
CID 11513547
2-[[1-[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
CID 22653164
(2S)-4-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid
CID 25063388
4-amino-2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 22652358
2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 22703939

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid (CID 22655170) is 2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid is CC(C)C(NC(=O)C1CCCN1C(=O)CNC(=O)C(N)CC(N)=O)C(=O)O.
What is the InChIKey of 2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid?
The InChIKey is PVJYKOYBAFHOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O6/c1-8(2)13(16(26)27)20-15(25)10-4-3-5-21(10)12(23)7-19-14(24)9(17)6-11(18)22/h8-10,13H,3-7,17H2,1-2H3,(H2,18,22)(H,19,24)(H,20,25)(H,26,27).
What are the key properties of 2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid?
2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid has a molecular weight of 385.42 g/mol, XLogP of -2.48, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 22655170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).