2-[[2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid

C25H39N5O6 — CID 18294201

IUPAC2-[[2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
SMILESCCC(C)C(N)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)O)C(C)C
InChIInChI=1S/C25H39N5O6/c1-5-15(4)20(27)23(33)28-17(11-12-19(26)31)22(32)30-21(14(2)3)24(34)29-18(25(35)36)13-16-9-7-6-8-10-16/h6-10,14-15,17-18,20-21H,5,11-13,27H2,1-4H3,(H2,26,31)(H,28,33)(H,29,34)(H,30,32)(H,35,36)
InChIKeyQYTYESYVXIZRSI-UHFFFAOYSA-N
MW505.62 g/mol
LogP0.06
Rot. Bonds15

About 2-[[2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid

2-[[2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid (PubChem CID 18294201) has the molecular formula C25H39N5O6 and a molecular weight of 505.62 g/mol. Its IUPAC name is 2-[[2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
PubChem CID18294201
Molecular FormulaC25H39N5O6
Molecular Weight505.62 g/mol
Exact Mass505.29
IUPAC Name2-[[2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
SMILESCCC(C)C(N)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)O)C(C)C
InChIInChI=1S/C25H39N5O6/c1-5-15(4)20(27)23(33)28-17(11-12-19(26)31)22(32)30-21(14(2)3)24(34)29-18(25(35)36)13-16-9-7-6-8-10-16/h6-10,14-15,17-18,20-21H,5,11-13,27H2,1-4H3,(H2,26,31)(H,28,33)(H,29,34)(H,30,32)(H,35,36)
InChIKeyQYTYESYVXIZRSI-UHFFFAOYSA-N
XLogP0.06
TPSA193.71 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.62
LogP ≤ 50.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid
CID 18294121
4-amino-2-[[5-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid
CID 18296721
4-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid
CID 18296981
(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
CID 10234417
5-amino-2-[[2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
CID 18294194
2-[[2-[[6-amino-2-[(2-amino-3-methylpentanoyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 18296192
2-[[2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid
CID 18294073
4-[(2-amino-3-methylpentanoyl)amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid
CID 18221710
5-amino-2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
CID 18500868
5-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid
CID 18750473
2-[[2-[[5-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 18257274
5-[[1-[(1-carboxy-2-phenylethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoic acid
CID 18479155

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid (CID 18294201) is 2-[[2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid is CCC(C)C(N)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)O)C(C)C.
What is the InChIKey of 2-[[2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is QYTYESYVXIZRSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N5O6/c1-5-15(4)20(27)23(33)28-17(11-12-19(26)31)22(32)30-21(14(2)3)24(34)29-18(25(35)36)13-16-9-7-6-8-10-16/h6-10,14-15,17-18,20-21H,5,11-13,27H2,1-4H3,(H2,26,31)(H,28,33)(H,29,34)(H,30,32)(H,35,36).
What are the key properties of 2-[[2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid?
2-[[2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 505.62 g/mol, XLogP of 0.06, 15 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 18294201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).