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

C20H34N6O7 — CID 18481037

IUPAC4-amino-2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
SMILESCC(C)CC(NC(=O)C(N)CCC(N)=O)C(=O)N1CCCC1C(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C20H34N6O7/c1-10(2)8-12(24-17(29)11(21)5-6-15(22)27)19(31)26-7-3-4-14(26)18(30)25-13(20(32)33)9-16(23)28/h10-14H,3-9,21H2,1-2H3,(H2,22,27)(H2,23,28)(H,24,29)(H,25,30)(H,32,33)
InChIKeyOWCMBEYTFJPRQC-UHFFFAOYSA-N
MW470.53 g/mol
LogP-2.45
Rot. Bonds13

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

4-amino-2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 18481037) has the molecular formula C20H34N6O7 and a molecular weight of 470.53 g/mol. Its IUPAC name is 4-amino-2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
PubChem CID18481037
Molecular FormulaC20H34N6O7
Molecular Weight470.53 g/mol
Exact Mass470.25
IUPAC Name4-amino-2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
SMILESCC(C)CC(NC(=O)C(N)CCC(N)=O)C(=O)N1CCCC1C(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C20H34N6O7/c1-10(2)8-12(24-17(29)11(21)5-6-15(22)27)19(31)26-7-3-4-14(26)18(30)25-13(20(32)33)9-16(23)28/h10-14H,3-9,21H2,1-2H3,(H2,22,27)(H2,23,28)(H,24,29)(H,25,30)(H,32,33)
InChIKeyOWCMBEYTFJPRQC-UHFFFAOYSA-N
XLogP-2.45
TPSA228.01 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.53
LogP ≤ 5-2.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

4-amino-5-[[1-[2-[(3-amino-1-carboxy-3-oxopropyl)carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 22696874
2-[[1-[3-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 18478255
2-[[4-amino-2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
CID 18482404
4-amino-2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 18483036
1-[2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 22701582
(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-[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 18304977
4-amino-5-[2-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 22698378
2-[[1-[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 18477845
5-amino-2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
CID 22704719
2-[[1-[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 18477864
2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
CID 18483037

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (CID 18481037) is 4-amino-2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is CC(C)CC(NC(=O)C(N)CCC(N)=O)C(=O)N1CCCC1C(=O)NC(CC(N)=O)C(=O)O.
What is the InChIKey of 4-amino-2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The InChIKey is OWCMBEYTFJPRQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N6O7/c1-10(2)8-12(24-17(29)11(21)5-6-15(22)27)19(31)26-7-3-4-14(26)18(30)25-13(20(32)33)9-16(23)28/h10-14H,3-9,21H2,1-2H3,(H2,22,27)(H2,23,28)(H,24,29)(H,25,30)(H,32,33).
What are the key properties of 4-amino-2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
4-amino-2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid has a molecular weight of 470.53 g/mol, XLogP of -2.45, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18481037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).