4-amino-2-[[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid

C17H30N6O7 — CID 18487306

IUPAC4-amino-2-[[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid
SMILESCCC(C)C(NC(=O)C(CCC(N)=O)NC(=O)CN)C(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C17H30N6O7/c1-3-8(2)14(16(28)22-10(17(29)30)6-12(20)25)23-15(27)9(4-5-11(19)24)21-13(26)7-18/h8-10,14H,3-7,18H2,1-2H3,(H2,19,24)(H2,20,25)(H,21,26)(H,22,28)(H,23,27)(H,29,30)
InChIKeyONBDDFYSWYKFKX-UHFFFAOYSA-N
MW430.46 g/mol
LogP-3.33
Rot. Bonds14

About 4-amino-2-[[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid

4-amino-2-[[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid (PubChem CID 18487306) has the molecular formula C17H30N6O7 and a molecular weight of 430.46 g/mol. Its IUPAC name is 4-amino-2-[[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid
PubChem CID18487306
Molecular FormulaC17H30N6O7
Molecular Weight430.46 g/mol
Exact Mass430.22
IUPAC Name4-amino-2-[[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid
SMILESCCC(C)C(NC(=O)C(CCC(N)=O)NC(=O)CN)C(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C17H30N6O7/c1-3-8(2)14(16(28)22-10(17(29)30)6-12(20)25)23-15(27)9(4-5-11(19)24)21-13(26)7-18/h8-10,14H,3-7,18H2,1-2H3,(H2,19,24)(H2,20,25)(H,21,26)(H,22,28)(H,23,27)(H,29,30)
InChIKeyONBDDFYSWYKFKX-UHFFFAOYSA-N
XLogP-3.33
TPSA236.80 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.46
LogP ≤ 5-3.33
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 4-amino-2-[[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic 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

4-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid
CID 18489641
2-[[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid
CID 18485646
4-amino-2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid
CID 18221001
2-[[5-amino-2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid
CID 18489198
2-[[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid
CID 18485720
4-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid
CID 18491217
2-[[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18487305
5-amino-2-[[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
CID 18485862
(4S)-4-[[(2S)-2-[[(2S)-4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]-5-[[(2S,3S)-1-(carboxymethylamino)-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 175771659
5-amino-2-[[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
CID 18487508
4-amino-2-[[5-amino-2-[[2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid
CID 18486058
2-[[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid
CID 18485606

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid (CID 18487306) is 4-amino-2-[[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid is CCC(C)C(NC(=O)C(CCC(N)=O)NC(=O)CN)C(=O)NC(CC(N)=O)C(=O)O.
What is the InChIKey of 4-amino-2-[[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid?
The InChIKey is ONBDDFYSWYKFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N6O7/c1-3-8(2)14(16(28)22-10(17(29)30)6-12(20)25)23-15(27)9(4-5-11(19)24)21-13(26)7-18/h8-10,14H,3-7,18H2,1-2H3,(H2,19,24)(H2,20,25)(H,21,26)(H,22,28)(H,23,27)(H,29,30).
What are the key properties of 4-amino-2-[[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid?
4-amino-2-[[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid has a molecular weight of 430.46 g/mol, XLogP of -3.33, 14 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18487306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).