2-[[1-[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid

C19H32N6O7 — CID 22653164

IUPAC2-[[1-[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C1CCCN1C(=O)C(CC(N)=O)NC(=O)C(N)CC(N)=O)C(=O)O
InChIInChI=1S/C19H32N6O7/c1-3-9(2)15(19(31)32)24-17(29)12-5-4-6-25(12)18(30)11(8-14(22)27)23-16(28)10(20)7-13(21)26/h9-12,15H,3-8,20H2,1-2H3,(H2,21,26)(H2,22,27)(H,23,28)(H,24,29)(H,31,32)
InChIKeyGMWPINHWOAHIQO-UHFFFAOYSA-N
MW456.50 g/mol
LogP-2.84
Rot. Bonds12

About 2-[[1-[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid

2-[[1-[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid (PubChem CID 22653164) has the molecular formula C19H32N6O7 and a molecular weight of 456.50 g/mol. Its IUPAC name is 2-[[1-[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[[1-[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
PubChem CID22653164
Molecular FormulaC19H32N6O7
Molecular Weight456.50 g/mol
Exact Mass456.23
IUPAC Name2-[[1-[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C1CCCN1C(=O)C(CC(N)=O)NC(=O)C(N)CC(N)=O)C(=O)O
InChIInChI=1S/C19H32N6O7/c1-3-9(2)15(19(31)32)24-17(29)12-5-4-6-25(12)18(30)11(8-14(22)27)23-16(28)10(20)7-13(21)26/h9-12,15H,3-8,20H2,1-2H3,(H2,21,26)(H2,22,27)(H,23,28)(H,24,29)(H,31,32)
InChIKeyGMWPINHWOAHIQO-UHFFFAOYSA-N
XLogP-2.84
TPSA228.01 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.50
LogP ≤ 5-2.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid
CID 22655966
2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
CID 22659546
(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-3-carboxy-2-[[(2S,3S)-2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-3-methylbutanoic acid
CID 59883294
2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
CID 18483043
4-amino-2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid
CID 18742883
2-[[1-[2-[(2-amino-4-carboxybutanoyl)amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
CID 18264728
2-[[1-[3-carboxy-2-(2,6-diaminohexanoylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
CID 18303788
2-[[1-[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
CID 18254375
2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
CID 22704722
2-[[4-amino-2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid
CID 18260121
4-[2-(1-carboxyethylcarbamoyl)pyrrolidin-1-yl]-3-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoic acid
CID 22653555
2-[[1-[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 18477864

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid?
The IUPAC name of 2-[[1-[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid (CID 22653164) is 2-[[1-[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[[1-[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[[1-[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)C1CCCN1C(=O)C(CC(N)=O)NC(=O)C(N)CC(N)=O)C(=O)O.
What is the InChIKey of 2-[[1-[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid?
The InChIKey is GMWPINHWOAHIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N6O7/c1-3-9(2)15(19(31)32)24-17(29)12-5-4-6-25(12)18(30)11(8-14(22)27)23-16(28)10(20)7-13(21)26/h9-12,15H,3-8,20H2,1-2H3,(H2,21,26)(H2,22,27)(H,23,28)(H,24,29)(H,31,32).
What are the key properties of 2-[[1-[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid?
2-[[1-[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid has a molecular weight of 456.50 g/mol, XLogP of -2.84, 12 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-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 22653164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).