2-[[1-[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid

C18H31N5O7 — CID 22703538

IUPAC2-[[1-[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid
SMILESCC(C)CC(N)C(=O)NC(CC(N)=O)C(=O)N1CCCC1C(=O)NC(CO)C(=O)O
InChIInChI=1S/C18H31N5O7/c1-9(2)6-10(19)15(26)21-11(7-14(20)25)17(28)23-5-3-4-13(23)16(27)22-12(8-24)18(29)30/h9-13,24H,3-8,19H2,1-2H3,(H2,20,25)(H,21,26)(H,22,27)(H,29,30)
InChIKeyHJCVYUCVPDJFDU-UHFFFAOYSA-N
MW429.47 g/mol
LogP-2.73
Rot. Bonds11

About 2-[[1-[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid

2-[[1-[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid (PubChem CID 22703538) has the molecular formula C18H31N5O7 and a molecular weight of 429.47 g/mol. Its IUPAC name is 2-[[1-[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[[1-[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid
PubChem CID22703538
Molecular FormulaC18H31N5O7
Molecular Weight429.47 g/mol
Exact Mass429.22
IUPAC Name2-[[1-[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid
SMILESCC(C)CC(N)C(=O)NC(CC(N)=O)C(=O)N1CCCC1C(=O)NC(CO)C(=O)O
InChIInChI=1S/C18H31N5O7/c1-9(2)6-10(19)15(26)21-11(7-14(20)25)17(28)23-5-3-4-13(23)16(27)22-12(8-24)18(29)30/h9-13,24H,3-8,19H2,1-2H3,(H2,20,25)(H,21,26)(H,22,27)(H,29,30)
InChIKeyHJCVYUCVPDJFDU-UHFFFAOYSA-N
XLogP-2.73
TPSA205.15 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.47
LogP ≤ 5-2.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 2-[[1-[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid
CID 102520279
4-amino-2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid
CID 18300237
2-[[1-[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid
CID 18233669
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid
CID 11262423
2-[[1-[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 22703536
4-amino-2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 18481037
2-[[1-[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
CID 22653558
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-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid
CID 18300245
2-[[1-[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid
CID 22653159
4-[2-(1-carboxyethylcarbamoyl)pyrrolidin-1-yl]-3-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoic acid
CID 22653555
5-amino-2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
CID 22704719

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[[1-[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid (CID 22703538) is 2-[[1-[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[[1-[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[[1-[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid is CC(C)CC(N)C(=O)NC(CC(N)=O)C(=O)N1CCCC1C(=O)NC(CO)C(=O)O.
What is the InChIKey of 2-[[1-[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid?
The InChIKey is HJCVYUCVPDJFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O7/c1-9(2)6-10(19)15(26)21-11(7-14(20)25)17(28)23-5-3-4-13(23)16(27)22-12(8-24)18(29)30/h9-13,24H,3-8,19H2,1-2H3,(H2,20,25)(H,21,26)(H,22,27)(H,29,30).
What are the key properties of 2-[[1-[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid?
2-[[1-[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid has a molecular weight of 429.47 g/mol, XLogP of -2.73, 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-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 22703538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).