3-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid

C27H33N5O9 — CID 19952471

IUPAC3-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid
SMILESNC(=O)CCC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C27H33N5O9/c28-18(12-16-6-8-17(33)9-7-16)24(37)30-19(10-11-22(29)34)25(38)31-20(14-23(35)36)26(39)32-21(27(40)41)13-15-4-2-1-3-5-15/h1-9,18-21,33H,10-14,28H2,(H2,29,34)(H,30,37)(H,31,38)(H,32,39)(H,35,36)(H,40,41)
InChIKeyMMEJZPKLHJHVQX-UHFFFAOYSA-N
MW571.59 g/mol
LogP-1.22
Rot. Bonds16

About 3-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid

3-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid (PubChem CID 19952471) has the molecular formula C27H33N5O9 and a molecular weight of 571.59 g/mol. Its IUPAC name is 3-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid
PubChem CID19952471
Molecular FormulaC27H33N5O9
Molecular Weight571.59 g/mol
Exact Mass571.23
IUPAC Name3-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid
SMILESNC(=O)CCC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C27H33N5O9/c28-18(12-16-6-8-17(33)9-7-16)24(37)30-19(10-11-22(29)34)25(38)31-20(14-23(35)36)26(39)32-21(27(40)41)13-15-4-2-1-3-5-15/h1-9,18-21,33H,10-14,28H2,(H2,29,34)(H,30,37)(H,31,38)(H,32,39)(H,35,36)(H,40,41)
InChIKeyMMEJZPKLHJHVQX-UHFFFAOYSA-N
XLogP-1.22
TPSA251.24 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.59
LogP ≤ 5-1.22
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze 3-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-4-[(1-carboxy-2-phenylethyl)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

(4S)-5-[[(2S)-5-amino-1-[[(2S)-1-[[(2R)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid
CID 10463833
2-[[2-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
CID 19952663
4-amino-5-[[5-amino-1-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18265113
5-amino-2-[[4-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
CID 19955218
4-amino-2-[[5-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid
CID 19951328
4-[[3-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]amino]-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid
CID 18478083
5-amino-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid
CID 18223390
4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid
CID 18220577
3-amino-4-[[5-amino-1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18219493
2-[[5-amino-2-[(2-amino-3-phenylpropanoyl)amino]-5-oxopentanoyl]amino]butanedioic acid
CID 13385115
5-[[1-[(1-carboxy-2-phenylethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoic acid
CID 22654446
3-amino-4-[[5-amino-1-[[4-amino-1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1,4-dioxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18248957

Frequently Asked Questions

What is the IUPAC name of 3-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid?
The IUPAC name of 3-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid (CID 19952471) is 3-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 3-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid is NC(=O)CCC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 3-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid?
The InChIKey is MMEJZPKLHJHVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O9/c28-18(12-16-6-8-17(33)9-7-16)24(37)30-19(10-11-22(29)34)25(38)31-20(14-23(35)36)26(39)32-21(27(40)41)13-15-4-2-1-3-5-15/h1-9,18-21,33H,10-14,28H2,(H2,29,34)(H,30,37)(H,31,38)(H,32,39)(H,35,36)(H,40,41).
What are the key properties of 3-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid?
3-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid has a molecular weight of 571.59 g/mol, XLogP of -1.22, 16 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 19952471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).