2-[(2-amino-4-methylpentanoyl)-[3-naphthalen-1-yl-2-(octadecanoylamino)propanoyl]amino]-3-methylbutanoic acid

C42H67N3O5 — CID 175120843

IUPAC2-[(2-amino-4-methylpentanoyl)-[3-naphthalen-1-yl-2-(octadecanoylamino)propanoyl]amino]-3-methylbutanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)NC(Cc1cccc2ccccc12)C(=O)N(C(=O)C(N)CC(C)C)C(C(=O)O)C(C)C
InChIInChI=1S/C42H67N3O5/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-28-38(46)44-37(30-34-26-23-25-33-24-21-22-27-35(33)34)41(48)45(39(32(4)5)42(49)50)40(47)36(43)29-31(2)3/h21-27,31-32,36-37,39H,6-20,28-30,43H2,1-5H3,(H,44,46)(H,49,50)
InChIKeyPZBYZDHJBRJILA-UHFFFAOYSA-N
MW694.01 g/mol
LogP8.97
Rot. Bonds26

About 2-[(2-amino-4-methylpentanoyl)-[3-naphthalen-1-yl-2-(octadecanoylamino)propanoyl]amino]-3-methylbutanoic acid

2-[(2-amino-4-methylpentanoyl)-[3-naphthalen-1-yl-2-(octadecanoylamino)propanoyl]amino]-3-methylbutanoic acid (PubChem CID 175120843) has the molecular formula C42H67N3O5 and a molecular weight of 694.01 g/mol. Its IUPAC name is 2-[(2-amino-4-methylpentanoyl)-[3-naphthalen-1-yl-2-(octadecanoylamino)propanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(2-amino-4-methylpentanoyl)-[3-naphthalen-1-yl-2-(octadecanoylamino)propanoyl]amino]-3-methylbutanoic acid
PubChem CID175120843
Molecular FormulaC42H67N3O5
Molecular Weight694.01 g/mol
Exact Mass693.51
IUPAC Name2-[(2-amino-4-methylpentanoyl)-[3-naphthalen-1-yl-2-(octadecanoylamino)propanoyl]amino]-3-methylbutanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)NC(Cc1cccc2ccccc12)C(=O)N(C(=O)C(N)CC(C)C)C(C(=O)O)C(C)C
InChIInChI=1S/C42H67N3O5/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-28-38(46)44-37(30-34-26-23-25-33-24-21-22-27-35(33)34)41(48)45(39(32(4)5)42(49)50)40(47)36(43)29-31(2)3/h21-27,31-32,36-37,39H,6-20,28-30,43H2,1-5H3,(H,44,46)(H,49,50)
InChIKeyPZBYZDHJBRJILA-UHFFFAOYSA-N
XLogP8.97
TPSA129.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.01
LogP ≤ 58.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(2-amino-4-methylpentanoyl)-[3-naphthalen-1-yl-2-(octadecanoylamino)propanoyl]amino]-3-methylbutanoic acid with MolForge

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Related Compounds

2-(hexadecanoylamino)-3-naphthalen-1-ylpropanoic acid
CID 23093240
(2S)-2-amino-7-(dodecanoylamino)-4-methyl-8-naphthalen-1-yl-6-oxooctanoic acid
CID 146421445
(2S)-2-[[(2S)-2-(dodecanoylamino)-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 175737197
(2S)-2-(6-hydroxyhexanoylamino)-3-naphthalen-1-ylpropanoic acid
CID 68734772
(2S)-2-(hexadecanoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 10321153
(2S)-2-(docosanoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 171117069
(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-methyl-2-(tetradecanoylamino)butanoyl]amino]propanoic acid
CID 175917614
(2R)-2-(dodecanoylamino)-3-phenylpropanoic acid
CID 10936951
3-phenyl-2-(undecanoylamino)propanoic acid
CID 71318408
(2S)-2-(nonadecanoylamino)-3-phenylpropanoic acid
CID 171116992
2-(dodecanoylamino)-3-phenylpropanoic acid
CID 14509918
(2S)-2-[[(2S)-3-methyl-2-(octanoylamino)butanoyl]amino]-3-phenylpropanoic acid
CID 139697253

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-4-methylpentanoyl)-[3-naphthalen-1-yl-2-(octadecanoylamino)propanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[(2-amino-4-methylpentanoyl)-[3-naphthalen-1-yl-2-(octadecanoylamino)propanoyl]amino]-3-methylbutanoic acid (CID 175120843) is 2-[(2-amino-4-methylpentanoyl)-[3-naphthalen-1-yl-2-(octadecanoylamino)propanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(2-amino-4-methylpentanoyl)-[3-naphthalen-1-yl-2-(octadecanoylamino)propanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(2-amino-4-methylpentanoyl)-[3-naphthalen-1-yl-2-(octadecanoylamino)propanoyl]amino]-3-methylbutanoic acid is CCCCCCCCCCCCCCCCCC(=O)NC(Cc1cccc2ccccc12)C(=O)N(C(=O)C(N)CC(C)C)C(C(=O)O)C(C)C.
What is the InChIKey of 2-[(2-amino-4-methylpentanoyl)-[3-naphthalen-1-yl-2-(octadecanoylamino)propanoyl]amino]-3-methylbutanoic acid?
The InChIKey is PZBYZDHJBRJILA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H67N3O5/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-28-38(46)44-37(30-34-26-23-25-33-24-21-22-27-35(33)34)41(48)45(39(32(4)5)42(49)50)40(47)36(43)29-31(2)3/h21-27,31-32,36-37,39H,6-20,28-30,43H2,1-5H3,(H,44,46)(H,49,50).
What are the key properties of 2-[(2-amino-4-methylpentanoyl)-[3-naphthalen-1-yl-2-(octadecanoylamino)propanoyl]amino]-3-methylbutanoic acid?
2-[(2-amino-4-methylpentanoyl)-[3-naphthalen-1-yl-2-(octadecanoylamino)propanoyl]amino]-3-methylbutanoic acid has a molecular weight of 694.01 g/mol, XLogP of 8.97, 26 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-4-methylpentanoyl)-[3-naphthalen-1-yl-2-(octadecanoylamino)propanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 175120843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).