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

C26H40N4O7 — CID 18299742

IUPAC2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
SMILESCC(C)CC(N)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C26H40N4O7/c1-15(2)12-18(27)23(33)29-21(14-17-8-6-5-7-9-17)25(35)30-20(13-16(3)4)24(34)28-19(26(36)37)10-11-22(31)32/h5-9,15-16,18-21H,10-14,27H2,1-4H3,(H,28,34)(H,29,33)(H,30,35)(H,31,32)(H,36,37)
InChIKeyOKBMQBHBZQNGCJ-UHFFFAOYSA-N
MW520.63 g/mol
LogP1.05
Rot. Bonds16

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

2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid (PubChem CID 18299742) has the molecular formula C26H40N4O7 and a molecular weight of 520.63 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
PubChem CID18299742
Molecular FormulaC26H40N4O7
Molecular Weight520.63 g/mol
Exact Mass520.29
IUPAC Name2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
SMILESCC(C)CC(N)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C26H40N4O7/c1-15(2)12-18(27)23(33)29-21(14-17-8-6-5-7-9-17)25(35)30-20(13-16(3)4)24(34)28-19(26(36)37)10-11-22(31)32/h5-9,15-16,18-21H,10-14,27H2,1-4H3,(H,28,34)(H,29,33)(H,30,35)(H,31,32)(H,36,37)
InChIKeyOKBMQBHBZQNGCJ-UHFFFAOYSA-N
XLogP1.05
TPSA187.92 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.63
LogP ≤ 51.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
CID 22696857
5-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
CID 18298613
4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid
CID 22703756
2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
CID 18237940
4-amino-5-[[1-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 22697985
4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid
CID 18299638
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
CID 18299403
6-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 22704704
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
CID 22705485
4-[(2-amino-4-methylpentanoyl)amino]-5-[[1-[(1-carboxy-2-phenylethyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 22704746
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
CID 22706284
2-[[5-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid
CID 18299668

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid (CID 18299742) is 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid is CC(C)CC(N)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid?
The InChIKey is OKBMQBHBZQNGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N4O7/c1-15(2)12-18(27)23(33)29-21(14-17-8-6-5-7-9-17)25(35)30-20(13-16(3)4)24(34)28-19(26(36)37)10-11-22(31)32/h5-9,15-16,18-21H,10-14,27H2,1-4H3,(H,28,34)(H,29,33)(H,30,35)(H,31,32)(H,36,37).
What are the key properties of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid?
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid has a molecular weight of 520.63 g/mol, XLogP of 1.05, 16 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid is sourced from PubChem (CID 18299742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).