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

C17H28N6O7 — CID 18477845

IUPAC2-[[1-[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
SMILESCC(NC(=O)C1CCCN1C(=O)C(CC(N)=O)NC(=O)C(N)CCC(N)=O)C(=O)O
InChIInChI=1S/C17H28N6O7/c1-8(17(29)30)21-15(27)11-3-2-6-23(11)16(28)10(7-13(20)25)22-14(26)9(18)4-5-12(19)24/h8-11H,2-7,18H2,1H3,(H2,19,24)(H2,20,25)(H,21,27)(H,22,26)(H,29,30)
InChIKeyUMZIIWHGLUXLQT-UHFFFAOYSA-N
MW428.45 g/mol
LogP-3.48
Rot. Bonds11

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

2-[[1-[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid (PubChem CID 18477845) has the molecular formula C17H28N6O7 and a molecular weight of 428.45 g/mol. Its IUPAC name is 2-[[1-[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[1-[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
PubChem CID18477845
Molecular FormulaC17H28N6O7
Molecular Weight428.45 g/mol
Exact Mass428.20
IUPAC Name2-[[1-[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
SMILESCC(NC(=O)C1CCCN1C(=O)C(CC(N)=O)NC(=O)C(N)CCC(N)=O)C(=O)O
InChIInChI=1S/C17H28N6O7/c1-8(17(29)30)21-15(27)11-3-2-6-23(11)16(28)10(7-13(20)25)22-14(26)9(18)4-5-12(19)24/h8-11H,2-7,18H2,1H3,(H2,19,24)(H2,20,25)(H,21,27)(H,22,26)(H,29,30)
InChIKeyUMZIIWHGLUXLQT-UHFFFAOYSA-N
XLogP-3.48
TPSA228.01 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.45
LogP ≤ 5-3.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[1-[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 18477864
4-[2-(1-carboxyethylcarbamoyl)pyrrolidin-1-yl]-3-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoic acid
CID 22653555
4-amino-2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 18483036
2-[[1-[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 18304967
4-amino-2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 18481037
2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 22653955
2-[[1-[3-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 18478255
4-amino-5-[[4-amino-1-[2-[(1-carboxy-2-hydroxypropyl)carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18263547
2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid
CID 18483049
(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
2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
CID 18483037
5-amino-2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
CID 22652362

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid?
The IUPAC name of 2-[[1-[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid (CID 18477845) is 2-[[1-[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 2-[[1-[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 2-[[1-[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid is CC(NC(=O)C1CCCN1C(=O)C(CC(N)=O)NC(=O)C(N)CCC(N)=O)C(=O)O.
What is the InChIKey of 2-[[1-[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid?
The InChIKey is UMZIIWHGLUXLQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6O7/c1-8(17(29)30)21-15(27)11-3-2-6-23(11)16(28)10(7-13(20)25)22-14(26)9(18)4-5-12(19)24/h8-11H,2-7,18H2,1H3,(H2,19,24)(H2,20,25)(H,21,27)(H,22,26)(H,29,30).
What are the key properties of 2-[[1-[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid?
2-[[1-[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid has a molecular weight of 428.45 g/mol, XLogP of -3.48, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 18477845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).