2-[[1-[2-[2-[[2-(2-aminopropanoylamino)acetyl]amino]propanoylamino]propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid

C18H30N6O7 — CID 18759408

IUPAC2-[[1-[2-[2-[[2-(2-aminopropanoylamino)acetyl]amino]propanoylamino]propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
SMILESCC(N)C(=O)NCC(=O)NC(C)C(=O)NC(C)C(=O)N1CCCC1C(=O)NCC(=O)O
InChIInChI=1S/C18H30N6O7/c1-9(19)15(28)20-7-13(25)22-10(2)16(29)23-11(3)18(31)24-6-4-5-12(24)17(30)21-8-14(26)27/h9-12H,4-8,19H2,1-3H3,(H,20,28)(H,21,30)(H,22,25)(H,23,29)(H,26,27)
InChIKeyOVYNODRQHSYHNL-UHFFFAOYSA-N
MW442.47 g/mol
LogP-3.35
Rot. Bonds10

About 2-[[1-[2-[2-[[2-(2-aminopropanoylamino)acetyl]amino]propanoylamino]propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid

2-[[1-[2-[2-[[2-(2-aminopropanoylamino)acetyl]amino]propanoylamino]propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid (PubChem CID 18759408) has the molecular formula C18H30N6O7 and a molecular weight of 442.47 g/mol. Its IUPAC name is 2-[[1-[2-[2-[[2-(2-aminopropanoylamino)acetyl]amino]propanoylamino]propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-[2-[2-[[2-(2-aminopropanoylamino)acetyl]amino]propanoylamino]propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
PubChem CID18759408
Molecular FormulaC18H30N6O7
Molecular Weight442.47 g/mol
Exact Mass442.22
IUPAC Name2-[[1-[2-[2-[[2-(2-aminopropanoylamino)acetyl]amino]propanoylamino]propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
SMILESCC(N)C(=O)NCC(=O)NC(C)C(=O)NC(C)C(=O)N1CCCC1C(=O)NCC(=O)O
InChIInChI=1S/C18H30N6O7/c1-9(19)15(28)20-7-13(25)22-10(2)16(29)23-11(3)18(31)24-6-4-5-12(24)17(30)21-8-14(26)27/h9-12H,4-8,19H2,1-3H3,(H,20,28)(H,21,30)(H,22,25)(H,23,29)(H,26,27)
InChIKeyOVYNODRQHSYHNL-UHFFFAOYSA-N
XLogP-3.35
TPSA200.03 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.47
LogP ≤ 5-3.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 2-[[1-[2-[2-[[2-(2-aminopropanoylamino)acetyl]amino]propanoylamino]propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid with MolForge

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Related Compounds

(2S)-N-(2-amino-2-oxoethyl)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carboxamide
CID 25148944
(2S)-N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carboxamide
CID 25148690
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 175941092
2-[[2-[[2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoic acid
CID 19867878
2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid;bis(2,2,2-trifluoroacetic acid)
CID 175958805
2-[[2-[2-[[1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-methylbutanoyl]amino]acetic acid
CID 23290700
2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoic acid
CID 18297138
(3S)-3-amino-4-[[(2S)-1-[(2S)-2-[[(2S,3S)-1-(carboxymethylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 10183751
2-[[(2S,3S)-2-[[2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetic acid
CID 101387541
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 10230823
2-[[(2S)-4-amino-2-[[2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-oxobutanoyl]amino]acetic acid
CID 175723770
2-[[1-[2-(2-aminopropanoylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid
CID 18232874

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-[2-[[2-(2-aminopropanoylamino)acetyl]amino]propanoylamino]propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[1-[2-[2-[[2-(2-aminopropanoylamino)acetyl]amino]propanoylamino]propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid (CID 18759408) is 2-[[1-[2-[2-[[2-(2-aminopropanoylamino)acetyl]amino]propanoylamino]propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[1-[2-[2-[[2-(2-aminopropanoylamino)acetyl]amino]propanoylamino]propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[1-[2-[2-[[2-(2-aminopropanoylamino)acetyl]amino]propanoylamino]propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid is CC(N)C(=O)NCC(=O)NC(C)C(=O)NC(C)C(=O)N1CCCC1C(=O)NCC(=O)O.
What is the InChIKey of 2-[[1-[2-[2-[[2-(2-aminopropanoylamino)acetyl]amino]propanoylamino]propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid?
The InChIKey is OVYNODRQHSYHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N6O7/c1-9(19)15(28)20-7-13(25)22-10(2)16(29)23-11(3)18(31)24-6-4-5-12(24)17(30)21-8-14(26)27/h9-12H,4-8,19H2,1-3H3,(H,20,28)(H,21,30)(H,22,25)(H,23,29)(H,26,27).
What are the key properties of 2-[[1-[2-[2-[[2-(2-aminopropanoylamino)acetyl]amino]propanoylamino]propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid?
2-[[1-[2-[2-[[2-(2-aminopropanoylamino)acetyl]amino]propanoylamino]propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid has a molecular weight of 442.47 g/mol, XLogP of -3.35, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-[2-[[2-(2-aminopropanoylamino)acetyl]amino]propanoylamino]propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 18759408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).