2-[[6-amino-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid

C24H39N5O5 — CID 18236778

IUPAC2-[[6-amino-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid
SMILESCC(C)CC(NC(=O)C(C)N)C(=O)NC(CCCCN)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C24H39N5O5/c1-15(2)13-19(28-21(30)16(3)26)23(32)27-18(11-7-8-12-25)22(31)29-20(24(33)34)14-17-9-5-4-6-10-17/h4-6,9-10,15-16,18-20H,7-8,11-14,25-26H2,1-3H3,(H,27,32)(H,28,30)(H,29,31)(H,33,34)
InChIKeyPDOLNXIYDSETRG-UHFFFAOYSA-N
MW477.61 g/mol
LogP0.29
Rot. Bonds15

About 2-[[6-amino-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid

2-[[6-amino-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid (PubChem CID 18236778) has the molecular formula C24H39N5O5 and a molecular weight of 477.61 g/mol. Its IUPAC name is 2-[[6-amino-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[6-amino-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid
PubChem CID18236778
Molecular FormulaC24H39N5O5
Molecular Weight477.61 g/mol
Exact Mass477.30
IUPAC Name2-[[6-amino-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid
SMILESCC(C)CC(NC(=O)C(C)N)C(=O)NC(CCCCN)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C24H39N5O5/c1-15(2)13-19(28-21(30)16(3)26)23(32)27-18(11-7-8-12-25)22(31)29-20(24(33)34)14-17-9-5-4-6-10-17/h4-6,9-10,15-16,18-20H,7-8,11-14,25-26H2,1-3H3,(H,27,32)(H,28,30)(H,29,31)(H,33,34)
InChIKeyPDOLNXIYDSETRG-UHFFFAOYSA-N
XLogP0.29
TPSA176.64 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.61
LogP ≤ 50.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[6-amino-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 18237209
2-[[2-[[2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 175340106
2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid
CID 18238762
2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-3-phenylpropanoic acid
CID 18222179
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 3036472
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]hexanoyl]amino]pent-4-enoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 167087921
2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 18306924
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 18307663
2-[[6-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid
CID 18480988
2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid
CID 18750517
3-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid
CID 18298816
4-[[6-amino-1-[(1-carboxy-2-phenylethyl)amino]-1-oxohexan-2-yl]amino]-3-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoic acid
CID 22703874

Frequently Asked Questions

What is the IUPAC name of 2-[[6-amino-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[6-amino-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid (CID 18236778) is 2-[[6-amino-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[6-amino-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[6-amino-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid is CC(C)CC(NC(=O)C(C)N)C(=O)NC(CCCCN)C(=O)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[[6-amino-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is PDOLNXIYDSETRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N5O5/c1-15(2)13-19(28-21(30)16(3)26)23(32)27-18(11-7-8-12-25)22(31)29-20(24(33)34)14-17-9-5-4-6-10-17/h4-6,9-10,15-16,18-20H,7-8,11-14,25-26H2,1-3H3,(H,27,32)(H,28,30)(H,29,31)(H,33,34).
What are the key properties of 2-[[6-amino-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid?
2-[[6-amino-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 477.61 g/mol, XLogP of 0.29, 15 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-amino-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 18236778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).