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

C20H36N4O5 — CID 22702646

IUPAC1-[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
SMILESCCC(C)C(NC(=O)C(C)NC(=O)C(N)CC(C)C)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C20H36N4O5/c1-6-12(4)16(19(27)24-9-7-8-15(24)20(28)29)23-17(25)13(5)22-18(26)14(21)10-11(2)3/h11-16H,6-10,21H2,1-5H3,(H,22,26)(H,23,25)(H,28,29)
InChIKeyHCMGXEVGBVBCDJ-UHFFFAOYSA-N
MW412.53 g/mol
LogP0.47
Rot. Bonds10

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

1-[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 22702646) has the molecular formula C20H36N4O5 and a molecular weight of 412.53 g/mol. Its IUPAC name is 1-[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
PubChem CID22702646
Molecular FormulaC20H36N4O5
Molecular Weight412.53 g/mol
Exact Mass412.27
IUPAC Name1-[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
SMILESCCC(C)C(NC(=O)C(C)NC(=O)C(N)CC(C)C)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C20H36N4O5/c1-6-12(4)16(19(27)24-9-7-8-15(24)20(28)29)23-17(25)13(5)22-18(26)14(21)10-11(2)3/h11-16H,6-10,21H2,1-5H3,(H,22,26)(H,23,25)(H,28,29)
InChIKeyHCMGXEVGBVBCDJ-UHFFFAOYSA-N
XLogP0.47
TPSA141.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 50.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[2-[(2-amino-3-carboxypropanoyl)amino]propanoylamino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18246700
1-[1-[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 22706313
1-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid
CID 22706353
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 56960027
(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-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18258668
1-[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18484941
1-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18749285
(2R)-1-[(2S,3S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 145458956
1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 22702252
1-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 19941849
1-[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 22652291

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid (CID 22702646) is 1-[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid is CCC(C)C(NC(=O)C(C)NC(=O)C(N)CC(C)C)C(=O)N1CCCC1C(=O)O.
What is the InChIKey of 1-[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is HCMGXEVGBVBCDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O5/c1-6-12(4)16(19(27)24-9-7-8-15(24)20(28)29)23-17(25)13(5)22-18(26)14(21)10-11(2)3/h11-16H,6-10,21H2,1-5H3,(H,22,26)(H,23,25)(H,28,29).
What are the key properties of 1-[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid?
1-[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 412.53 g/mol, XLogP of 0.47, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 22702646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).