2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid

C26H41N5O6 — CID 18480570

IUPAC2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
SMILESCCC(C)C(NC(=O)C(N)CCC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C26H41N5O6/c1-5-16(4)22(31-23(33)18(27)11-12-21(28)32)25(35)29-19(13-15(2)3)24(34)30-20(26(36)37)14-17-9-7-6-8-10-17/h6-10,15-16,18-20,22H,5,11-14,27H2,1-4H3,(H2,28,32)(H,29,35)(H,30,34)(H,31,33)(H,36,37)
InChIKeyHDSZZKATIQCEBN-UHFFFAOYSA-N
MW519.64 g/mol
LogP0.45
Rot. Bonds16

About 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid

2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid (PubChem CID 18480570) has the molecular formula C26H41N5O6 and a molecular weight of 519.64 g/mol. Its IUPAC name is 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
PubChem CID18480570
Molecular FormulaC26H41N5O6
Molecular Weight519.64 g/mol
Exact Mass519.31
IUPAC Name2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
SMILESCCC(C)C(NC(=O)C(N)CCC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C26H41N5O6/c1-5-16(4)22(31-23(33)18(27)11-12-21(28)32)25(35)29-19(13-15(2)3)24(34)30-20(26(36)37)14-17-9-7-6-8-10-17/h6-10,15-16,18-20,22H,5,11-14,27H2,1-4H3,(H2,28,32)(H,29,35)(H,30,34)(H,31,33)(H,36,37)
InChIKeyHDSZZKATIQCEBN-UHFFFAOYSA-N
XLogP0.45
TPSA193.71 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.64
LogP ≤ 50.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic 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

2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoic acid
CID 18482164
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
CID 18480622
5-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 18480563
2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 18306459
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18480735
(3S)-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
CID 10146005
(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid
CID 145457239
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid
CID 18480849
2-[[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 18480390
(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-4-carboxy-2-[[2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid
CID 11216971
2-[[2-[[3-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
CID 18478234
2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 3472790

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid (CID 18480570) is 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid is CCC(C)C(NC(=O)C(N)CCC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is HDSZZKATIQCEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N5O6/c1-5-16(4)22(31-23(33)18(27)11-12-21(28)32)25(35)29-19(13-15(2)3)24(34)30-20(26(36)37)14-17-9-7-6-8-10-17/h6-10,15-16,18-20,22H,5,11-14,27H2,1-4H3,(H2,28,32)(H,29,35)(H,30,34)(H,31,33)(H,36,37).
What are the key properties of 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid?
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 519.64 g/mol, XLogP of 0.45, 16 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 18480570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).