2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid

C27H37N5O6 — CID 18308519

IUPAC2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
SMILESNCCCCC(N)C(=O)NC(CO)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C27H37N5O6/c28-14-8-7-13-20(29)24(34)32-23(17-33)26(36)30-21(15-18-9-3-1-4-10-18)25(35)31-22(27(37)38)16-19-11-5-2-6-12-19/h1-6,9-12,20-23,33H,7-8,13-17,28-29H2,(H,30,36)(H,31,35)(H,32,34)(H,37,38)
InChIKeyJUHCFVGWRIXVFA-UHFFFAOYSA-N
MW527.62 g/mol
LogP-0.54
Rot. Bonds16

About 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid

2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid (PubChem CID 18308519) has the molecular formula C27H37N5O6 and a molecular weight of 527.62 g/mol. Its IUPAC name is 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
PubChem CID18308519
Molecular FormulaC27H37N5O6
Molecular Weight527.62 g/mol
Exact Mass527.27
IUPAC Name2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
SMILESNCCCCC(N)C(=O)NC(CO)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C27H37N5O6/c28-14-8-7-13-20(29)24(34)32-23(17-33)26(36)30-21(15-18-9-3-1-4-10-18)25(35)31-22(27(37)38)16-19-11-5-2-6-12-19/h1-6,9-12,20-23,33H,7-8,13-17,28-29H2,(H,30,36)(H,31,35)(H,32,34)(H,37,38)
InChIKeyJUHCFVGWRIXVFA-UHFFFAOYSA-N
XLogP-0.54
TPSA196.87 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.62
LogP ≤ 5-0.54
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid
CID 145456751
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
CID 18307754
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 9209271
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid
CID 145456719
2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid
CID 18742534
(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 10306888
2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 3648836
4-[[3-carboxy-1-[(1-carboxy-2-phenylethyl)amino]-1-oxopropan-2-yl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid
CID 18303575
2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-3-phenylpropanoic acid
CID 18224007
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid
CID 18307756
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 18307663
4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-4-oxobutanoic acid
CID 18222556

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid (CID 18308519) is 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid is NCCCCC(N)C(=O)NC(CO)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is JUHCFVGWRIXVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O6/c28-14-8-7-13-20(29)24(34)32-23(17-33)26(36)30-21(15-18-9-3-1-4-10-18)25(35)31-22(27(37)38)16-19-11-5-2-6-12-19/h1-6,9-12,20-23,33H,7-8,13-17,28-29H2,(H,30,36)(H,31,35)(H,32,34)(H,37,38).
What are the key properties of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid?
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 527.62 g/mol, XLogP of -0.54, 16 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 18308519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).