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

C28H39N5O6 — CID 18307725

IUPAC2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid
SMILESCC(O)C(NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C(N)CCCCN)C(=O)O
InChIInChI=1S/C28H39N5O6/c1-18(34)24(28(38)39)33-27(37)23(17-20-12-6-3-7-13-20)32-26(36)22(16-19-10-4-2-5-11-19)31-25(35)21(30)14-8-9-15-29/h2-7,10-13,18,21-24,34H,8-9,14-17,29-30H2,1H3,(H,31,35)(H,32,36)(H,33,37)(H,38,39)
InChIKeyDFYKPBBKIUODEH-UHFFFAOYSA-N
MW541.65 g/mol
LogP-0.15
Rot. Bonds16

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

2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid (PubChem CID 18307725) has the molecular formula C28H39N5O6 and a molecular weight of 541.65 g/mol. Its IUPAC name is 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid
PubChem CID18307725
Molecular FormulaC28H39N5O6
Molecular Weight541.65 g/mol
Exact Mass541.29
IUPAC Name2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid
SMILESCC(O)C(NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C(N)CCCCN)C(=O)O
InChIInChI=1S/C28H39N5O6/c1-18(34)24(28(38)39)33-27(37)23(17-20-12-6-3-7-13-20)32-26(36)22(16-19-10-4-2-5-11-19)31-25(35)21(30)14-8-9-15-29/h2-7,10-13,18,21-24,34H,8-9,14-17,29-30H2,1H3,(H,31,35)(H,32,36)(H,33,37)(H,38,39)
InChIKeyDFYKPBBKIUODEH-UHFFFAOYSA-N
XLogP-0.15
TPSA196.87 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.65
LogP ≤ 5-0.15
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-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid
CID 18310116
2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid
CID 18307506
6-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 18308915
2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid
CID 18742537
2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid
CID 18237971
2-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid
CID 22657500
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
CID 18310173
2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid
CID 18306543
2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]propanoic acid
CID 18222554
2-[[2-[[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
CID 18303435
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 9209271
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 18307663

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid (CID 18307725) is 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid is CC(O)C(NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C(N)CCCCN)C(=O)O.
What is the InChIKey of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid?
The InChIKey is DFYKPBBKIUODEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5O6/c1-18(34)24(28(38)39)33-27(37)23(17-20-12-6-3-7-13-20)32-26(36)22(16-19-10-4-2-5-11-19)31-25(35)21(30)14-8-9-15-29/h2-7,10-13,18,21-24,34H,8-9,14-17,29-30H2,1H3,(H,31,35)(H,32,36)(H,33,37)(H,38,39).
What are the key properties of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid?
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 541.65 g/mol, XLogP of -0.15, 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-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 18307725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).