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

C25H39N5O6 — CID 18501671

IUPAC2-[[2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(N)C(=O)NC(CC(N)=O)C(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)O)C(C)CC
InChIInChI=1S/C25H39N5O6/c1-5-14(3)20(27)24(34)29-18(13-19(26)31)22(32)28-17(12-16-10-8-7-9-11-16)23(33)30-21(25(35)36)15(4)6-2/h7-11,14-15,17-18,20-21H,5-6,12-13,27H2,1-4H3,(H2,26,31)(H,28,32)(H,29,34)(H,30,33)(H,35,36)
InChIKeyZMVFLCRWRLUHSF-UHFFFAOYSA-N
MW505.62 g/mol
LogP0.06
Rot. Bonds15

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

2-[[2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid (PubChem CID 18501671) has the molecular formula C25H39N5O6 and a molecular weight of 505.62 g/mol. Its IUPAC name is 2-[[2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
PubChem CID18501671
Molecular FormulaC25H39N5O6
Molecular Weight505.62 g/mol
Exact Mass505.29
IUPAC Name2-[[2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(N)C(=O)NC(CC(N)=O)C(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)O)C(C)CC
InChIInChI=1S/C25H39N5O6/c1-5-14(3)20(27)24(34)29-18(13-19(26)31)22(32)28-17(12-16-10-8-7-9-11-16)23(33)30-21(25(35)36)15(4)6-2/h7-11,14-15,17-18,20-21H,5-6,12-13,27H2,1-4H3,(H2,26,31)(H,28,32)(H,29,34)(H,30,33)(H,35,36)
InChIKeyZMVFLCRWRLUHSF-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

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

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Launch Full Analysis

Related Compounds

2-[[2-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
CID 18746164
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid
CID 18296668
4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
CID 18221848
4-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid
CID 18296981
2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
CID 18219234
2-[[3-carboxy-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-methylpentanoic acid
CID 22657334
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
CID 18502471
2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 22701720
2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]acetic acid
CID 18296646
4-amino-2-[[5-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid
CID 18296721
2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
CID 18238003
4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid
CID 18237919

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid?
The IUPAC name of 2-[[2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid (CID 18501671) is 2-[[2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[[2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid is CCC(C)C(N)C(=O)NC(CC(N)=O)C(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)O)C(C)CC.
What is the InChIKey of 2-[[2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid?
The InChIKey is ZMVFLCRWRLUHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N5O6/c1-5-14(3)20(27)24(34)29-18(13-19(26)31)22(32)28-17(12-16-10-8-7-9-11-16)23(33)30-21(25(35)36)15(4)6-2/h7-11,14-15,17-18,20-21H,5-6,12-13,27H2,1-4H3,(H2,26,31)(H,28,32)(H,29,34)(H,30,33)(H,35,36).
What are the key properties of 2-[[2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid?
2-[[2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic 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-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 18501671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).