2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid

C27H44N4O5 — CID 18295273

IUPAC2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
SMILESCCC(C)C(N)C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)O)C(C)CC
InChIInChI=1S/C27H44N4O5/c1-7-17(5)22(28)25(33)31-23(18(6)8-2)26(34)29-20(15-19-12-10-9-11-13-19)24(32)30-21(27(35)36)14-16(3)4/h9-13,16-18,20-23H,7-8,14-15,28H2,1-6H3,(H,29,34)(H,30,32)(H,31,33)(H,35,36)
InChIKeyJTDOAEIKKPQJDY-UHFFFAOYSA-N
MW504.67 g/mol
LogP2.23
Rot. Bonds15

About 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid

2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid (PubChem CID 18295273) has the molecular formula C27H44N4O5 and a molecular weight of 504.67 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
PubChem CID18295273
Molecular FormulaC27H44N4O5
Molecular Weight504.67 g/mol
Exact Mass504.33
IUPAC Name2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
SMILESCCC(C)C(N)C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)O)C(C)CC
InChIInChI=1S/C27H44N4O5/c1-7-17(5)22(28)25(33)31-23(18(6)8-2)26(34)29-20(15-19-12-10-9-11-13-19)24(32)30-21(27(35)36)14-16(3)4/h9-13,16-18,20-23H,7-8,14-15,28H2,1-6H3,(H,29,34)(H,30,32)(H,31,33)(H,35,36)
InChIKeyJTDOAEIKKPQJDY-UHFFFAOYSA-N
XLogP2.23
TPSA150.62 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.67
LogP ≤ 52.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18296809
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 18296869
(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 71352383
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid
CID 18296802
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18295599
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18490044
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18296817
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 11542658
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 25268061
2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18221781
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
CID 18502471
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
CID 19941446

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid (CID 18295273) is 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid is CCC(C)C(N)C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)O)C(C)CC.
What is the InChIKey of 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid?
The InChIKey is JTDOAEIKKPQJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44N4O5/c1-7-17(5)22(28)25(33)31-23(18(6)8-2)26(34)29-20(15-19-12-10-9-11-13-19)24(32)30-21(27(35)36)14-16(3)4/h9-13,16-18,20-23H,7-8,14-15,28H2,1-6H3,(H,29,34)(H,30,32)(H,31,33)(H,35,36).
What are the key properties of 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid?
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid has a molecular weight of 504.67 g/mol, XLogP of 2.23, 15 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 18295273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).