2-[[5-amino-2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]butanedioic acid

C18H28N6O9 — CID 22657784

IUPAC2-[[5-amino-2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]butanedioic acid
SMILESNC(=O)CCC(NC(=O)C1CCCN1C(=O)C(N)CC(N)=O)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C18H28N6O9/c19-8(6-13(21)26)17(31)24-5-1-2-11(24)16(30)22-9(3-4-12(20)25)15(29)23-10(18(32)33)7-14(27)28/h8-11H,1-7,19H2,(H2,20,25)(H2,21,26)(H,22,30)(H,23,29)(H,27,28)(H,32,33)
InChIKeyXUFODHRCMLJBIR-UHFFFAOYSA-N
MW472.46 g/mol
LogP-4.03
Rot. Bonds13

About 2-[[5-amino-2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]butanedioic acid

2-[[5-amino-2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]butanedioic acid (PubChem CID 22657784) has the molecular formula C18H28N6O9 and a molecular weight of 472.46 g/mol. Its IUPAC name is 2-[[5-amino-2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[5-amino-2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]butanedioic acid
PubChem CID22657784
Molecular FormulaC18H28N6O9
Molecular Weight472.46 g/mol
Exact Mass472.19
IUPAC Name2-[[5-amino-2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]butanedioic acid
SMILESNC(=O)CCC(NC(=O)C1CCCN1C(=O)C(N)CC(N)=O)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C18H28N6O9/c19-8(6-13(21)26)17(31)24-5-1-2-11(24)16(30)22-9(3-4-12(20)25)15(29)23-10(18(32)33)7-14(27)28/h8-11H,1-7,19H2,(H2,20,25)(H2,21,26)(H,22,30)(H,23,29)(H,27,28)(H,32,33)
InChIKeyXUFODHRCMLJBIR-UHFFFAOYSA-N
XLogP-4.03
TPSA265.31 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.46
LogP ≤ 5-4.03
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze 2-[[5-amino-2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]butanedioic acid with MolForge

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Related Compounds

2-[[4-carboxy-2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanedioic acid
CID 22657764
2-[[5-amino-2-[[1-(2-amino-4-carboxybutanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]butanedioic acid
CID 22698300
3-amino-4-[2-[[5-amino-1-[(1-carboxy-2-sulfanylethyl)amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 18252213
4-amino-5-[2-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 22698240
4-amino-5-[2-[[4-amino-1-[(4-amino-1-carboxy-4-oxobutyl)amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 22698224
(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
CID 11397611
5-amino-2-[[2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid
CID 22657907
(2S)-4-amino-2-[[(2S)-1-[(2S)-2,4-diamino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 71347145
4-amino-2-[[6-amino-2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-oxobutanoic acid
CID 18482576
2-[[1-[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
CID 22653558
3-amino-4-[2-[[5-amino-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 18252221
2-[[5-amino-2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]butanedioic acid
CID 18490365

Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]butanedioic acid?
The IUPAC name of 2-[[5-amino-2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]butanedioic acid (CID 22657784) is 2-[[5-amino-2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[5-amino-2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]butanedioic acid?
The canonical SMILES for 2-[[5-amino-2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]butanedioic acid is NC(=O)CCC(NC(=O)C1CCCN1C(=O)C(N)CC(N)=O)C(=O)NC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[[5-amino-2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]butanedioic acid?
The InChIKey is XUFODHRCMLJBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O9/c19-8(6-13(21)26)17(31)24-5-1-2-11(24)16(30)22-9(3-4-12(20)25)15(29)23-10(18(32)33)7-14(27)28/h8-11H,1-7,19H2,(H2,20,25)(H2,21,26)(H,22,30)(H,23,29)(H,27,28)(H,32,33).
What are the key properties of 2-[[5-amino-2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]butanedioic acid?
2-[[5-amino-2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]butanedioic acid has a molecular weight of 472.46 g/mol, XLogP of -4.03, 13 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-amino-2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]butanedioic acid is sourced from PubChem (CID 22657784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).