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

C22H38N4O7 — CID 22704722

IUPAC2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C1CCCN1C(=O)C(CCC(=O)O)NC(=O)C(N)CC(C)C)C(=O)O
InChIInChI=1S/C22H38N4O7/c1-5-13(4)18(22(32)33)25-20(30)16-7-6-10-26(16)21(31)15(8-9-17(27)28)24-19(29)14(23)11-12(2)3/h12-16,18H,5-11,23H2,1-4H3,(H,24,29)(H,25,30)(H,27,28)(H,32,33)
InChIKeyNHJVRGILXBMTDW-UHFFFAOYSA-N
MW470.57 g/mol
LogP0.32
Rot. Bonds13

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

2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid (PubChem CID 22704722) has the molecular formula C22H38N4O7 and a molecular weight of 470.57 g/mol. Its IUPAC name is 2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
PubChem CID22704722
Molecular FormulaC22H38N4O7
Molecular Weight470.57 g/mol
Exact Mass470.27
IUPAC Name2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C1CCCN1C(=O)C(CCC(=O)O)NC(=O)C(N)CC(C)C)C(=O)O
InChIInChI=1S/C22H38N4O7/c1-5-13(4)18(22(32)33)25-20(30)16-7-6-10-26(16)21(31)15(8-9-17(27)28)24-19(29)14(23)11-12(2)3/h12-16,18H,5-11,23H2,1-4H3,(H,24,29)(H,25,30)(H,27,28)(H,32,33)
InChIKeyNHJVRGILXBMTDW-UHFFFAOYSA-N
XLogP0.32
TPSA179.13 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 50.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[[1-[2-[(2-amino-4-carboxybutanoyl)amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
CID 18264728
2-[[1-[6-amino-2-[(2-amino-4-carboxybutanoyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
CID 22697273
5-amino-2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
CID 22704719
2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid
CID 18300126
(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid
CID 174951004
2-[[1-[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
CID 22653164
2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 22703939
2-[[1-[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
CID 18306943
2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
CID 18483043
2-[[1-[2-[(2-amino-3-methylpentanoyl)amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 18293696
2-[[2-[[1-(2-amino-4-carboxybutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid
CID 22698505
(4S)-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S,3S)-1-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 53385903

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid?
The IUPAC name of 2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid (CID 22704722) is 2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)C1CCCN1C(=O)C(CCC(=O)O)NC(=O)C(N)CC(C)C)C(=O)O.
What is the InChIKey of 2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid?
The InChIKey is NHJVRGILXBMTDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O7/c1-5-13(4)18(22(32)33)25-20(30)16-7-6-10-26(16)21(31)15(8-9-17(27)28)24-19(29)14(23)11-12(2)3/h12-16,18H,5-11,23H2,1-4H3,(H,24,29)(H,25,30)(H,27,28)(H,32,33).
What are the key properties of 2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid?
2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid has a molecular weight of 470.57 g/mol, XLogP of 0.32, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 22704722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).