2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid

C23H32N6O9 — CID 18479424

IUPAC2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
SMILESNC(=O)CCC(N)C(=O)NC(CCC(N)=O)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C23H32N6O9/c24-13(6-8-17(25)30)20(34)27-14(7-9-18(26)31)21(35)28-15(10-12-4-2-1-3-5-12)22(36)29-16(23(37)38)11-19(32)33/h1-5,13-16H,6-11,24H2,(H2,25,30)(H2,26,31)(H,27,34)(H,28,35)(H,29,36)(H,32,33)(H,37,38)
InChIKeyXBVXYOMTRNMZEH-UHFFFAOYSA-N
MW536.54 g/mol
LogP-2.90
Rot. Bonds17

About 2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid

2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid (PubChem CID 18479424) has the molecular formula C23H32N6O9 and a molecular weight of 536.54 g/mol. Its IUPAC name is 2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
PubChem CID18479424
Molecular FormulaC23H32N6O9
Molecular Weight536.54 g/mol
Exact Mass536.22
IUPAC Name2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
SMILESNC(=O)CCC(N)C(=O)NC(CCC(N)=O)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C23H32N6O9/c24-13(6-8-17(25)30)20(34)27-14(7-9-18(26)31)21(35)28-15(10-12-4-2-1-3-5-12)22(36)29-16(23(37)38)11-19(32)33/h1-5,13-16H,6-11,24H2,(H2,25,30)(H2,26,31)(H,27,34)(H,28,35)(H,29,36)(H,32,33)(H,37,38)
InChIKeyXBVXYOMTRNMZEH-UHFFFAOYSA-N
XLogP-2.90
TPSA274.10 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.54
LogP ≤ 5-2.90
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze 2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]butanedioic 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-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]butanedioic acid
CID 18220761
2-[[5-amino-2-[(2-amino-3-phenylpropanoyl)amino]-5-oxopentanoyl]amino]butanedioic acid
CID 13385115
4-amino-5-[[1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 22697883
5-[[4-carboxy-1-[(1-carboxy-2-phenylethyl)amino]-1-oxobutan-2-yl]amino]-4-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoic acid
CID 18478875
4-amino-5-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 18220380
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 175692315
2-[[4-amino-2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
CID 18479215
2-[[5-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
CID 18482090
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
CID 175735271
(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]butanedioic acid
CID 175884499
4-[(1-carboxy-2-sulfanylethyl)amino]-3-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
CID 18482019
(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid
CID 175971131

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid?
The IUPAC name of 2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid (CID 18479424) is 2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid?
The canonical SMILES for 2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid is NC(=O)CCC(N)C(=O)NC(CCC(N)=O)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid?
The InChIKey is XBVXYOMTRNMZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O9/c24-13(6-8-17(25)30)20(34)27-14(7-9-18(26)31)21(35)28-15(10-12-4-2-1-3-5-12)22(36)29-16(23(37)38)11-19(32)33/h1-5,13-16H,6-11,24H2,(H2,25,30)(H2,26,31)(H,27,34)(H,28,35)(H,29,36)(H,32,33)(H,37,38).
What are the key properties of 2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid?
2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid has a molecular weight of 536.54 g/mol, XLogP of -2.90, 17 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid is sourced from PubChem (CID 18479424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).