2-[[2-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]acetic acid

C25H33N5O6 — CID 21192383

IUPAC2-[[2-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
SMILESNCCCC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)O
InChIInChI=1S/C25H33N5O6/c26-12-4-7-20(29-23(34)19(27)13-17-8-10-18(31)11-9-17)25(36)30-21(24(35)28-15-22(32)33)14-16-5-2-1-3-6-16/h1-3,5-6,8-11,19-21,31H,4,7,12-15,26-27H2,(H,28,35)(H,29,34)(H,30,36)(H,32,33)
InChIKeyNSIBXILHUVFZEM-UHFFFAOYSA-N
MW499.57 g/mol
LogP-0.59
Rot. Bonds14

About 2-[[2-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]acetic acid

2-[[2-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]acetic acid (PubChem CID 21192383) has the molecular formula C25H33N5O6 and a molecular weight of 499.57 g/mol. Its IUPAC name is 2-[[2-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
PubChem CID21192383
Molecular FormulaC25H33N5O6
Molecular Weight499.57 g/mol
Exact Mass499.24
IUPAC Name2-[[2-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
SMILESNCCCC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)O
InChIInChI=1S/C25H33N5O6/c26-12-4-7-20(29-23(34)19(27)13-17-8-10-18(31)11-9-17)25(36)30-21(24(35)28-15-22(32)33)14-16-5-2-1-3-6-16/h1-3,5-6,8-11,19-21,31H,4,7,12-15,26-27H2,(H,28,35)(H,29,34)(H,30,36)(H,32,33)
InChIKeyNSIBXILHUVFZEM-UHFFFAOYSA-N
XLogP-0.59
TPSA196.87 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.57
LogP ≤ 5-0.59
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

3-amino-4-[[1-[[6-amino-1-(carboxymethylamino)-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18253913
2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]acetic acid
CID 54589018
2-[[2-[[6-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid
CID 22656833
2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]hexanoyl]amino]acetic acid
CID 18742528
2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]acetic acid
CID 18301758
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid
CID 175978813
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid
CID 18742668
6-amino-2-[[2-[[2-[[2-[[6-amino-2-[[6-amino-2-[(2-amino-3-carboxypropanoyl)amino]hexanoyl]amino]hexanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid
CID 18795414
6-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 19952272
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid
CID 18309749
2-[[6-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]acetic acid
CID 19950635
2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]acetic acid
CID 11446026

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]acetic acid (CID 21192383) is 2-[[2-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]acetic acid is NCCCC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[2-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]acetic acid?
The InChIKey is NSIBXILHUVFZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O6/c26-12-4-7-20(29-23(34)19(27)13-17-8-10-18(31)11-9-17)25(36)30-21(24(35)28-15-22(32)33)14-16-5-2-1-3-6-16/h1-3,5-6,8-11,19-21,31H,4,7,12-15,26-27H2,(H,28,35)(H,29,34)(H,30,36)(H,32,33).
What are the key properties of 2-[[2-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]acetic acid?
2-[[2-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]acetic acid has a molecular weight of 499.57 g/mol, XLogP of -0.59, 14 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]acetic acid is sourced from PubChem (CID 21192383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).