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

C21H30N6O8 — CID 18477878

IUPAC2-[[2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid
SMILESNC(=O)CCC(N)C(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C21H30N6O8/c22-12(6-7-16(23)29)18(31)25-13(9-17(24)30)19(32)27-15(10-28)20(33)26-14(21(34)35)8-11-4-2-1-3-5-11/h1-5,12-15,28H,6-10,22H2,(H2,23,29)(H2,24,30)(H,25,31)(H,26,33)(H,27,32)(H,34,35)
InChIKeyHZHXVOSABHFCEH-UHFFFAOYSA-N
MW494.51 g/mol
LogP-3.77
Rot. Bonds15

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

2-[[2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid (PubChem CID 18477878) has the molecular formula C21H30N6O8 and a molecular weight of 494.51 g/mol. Its IUPAC name is 2-[[2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid
PubChem CID18477878
Molecular FormulaC21H30N6O8
Molecular Weight494.51 g/mol
Exact Mass494.21
IUPAC Name2-[[2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid
SMILESNC(=O)CCC(N)C(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C21H30N6O8/c22-12(6-7-16(23)29)18(31)25-13(9-17(24)30)19(32)27-15(10-28)20(33)26-14(21(34)35)8-11-4-2-1-3-5-11/h1-5,12-15,28H,6-10,22H2,(H2,23,29)(H2,24,30)(H,25,31)(H,26,33)(H,27,32)(H,34,35)
InChIKeyHZHXVOSABHFCEH-UHFFFAOYSA-N
XLogP-3.77
TPSA257.03 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.51
LogP ≤ 5-3.77
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze 2-[[2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]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-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
CID 18220552
2-[[4-amino-2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
CID 18479215
(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
CID 15942699
2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
CID 22658114
(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-[[5-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
CID 18482090
2-[[5-amino-2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid
CID 22653008
2-[[2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid
CID 18477829
4-amino-5-[[4-carboxy-1-[[1-[(1-carboxy-2-phenylethyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18264752
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
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid
CID 18479871
4-amino-5-[[4-amino-1-[[1-[(1-carboxy-2-phenylethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18263345

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid (CID 18477878) is 2-[[2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid is NC(=O)CCC(N)C(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[[2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is HZHXVOSABHFCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O8/c22-12(6-7-16(23)29)18(31)25-13(9-17(24)30)19(32)27-15(10-28)20(33)26-14(21(34)35)8-11-4-2-1-3-5-11/h1-5,12-15,28H,6-10,22H2,(H2,23,29)(H2,24,30)(H,25,31)(H,26,33)(H,27,32)(H,34,35).
What are the key properties of 2-[[2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid?
2-[[2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 494.51 g/mol, XLogP of -3.77, 15 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 18477878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).