4-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid

C18H33N5O6 — CID 18488877

IUPAC4-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
SMILESCC(C)CC(NC(=O)CN)C(=O)NC(CC(C)C)C(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C18H33N5O6/c1-9(2)5-11(21-15(25)8-19)16(26)22-12(6-10(3)4)17(27)23-13(18(28)29)7-14(20)24/h9-13H,5-8,19H2,1-4H3,(H2,20,24)(H,21,25)(H,22,26)(H,23,27)(H,28,29)
InChIKeyCMKSYOZRKURTEZ-UHFFFAOYSA-N
MW415.49 g/mol
LogP-1.55
Rot. Bonds13

About 4-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid

4-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid (PubChem CID 18488877) has the molecular formula C18H33N5O6 and a molecular weight of 415.49 g/mol. Its IUPAC name is 4-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
PubChem CID18488877
Molecular FormulaC18H33N5O6
Molecular Weight415.49 g/mol
Exact Mass415.24
IUPAC Name4-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
SMILESCC(C)CC(NC(=O)CN)C(=O)NC(CC(C)C)C(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C18H33N5O6/c1-9(2)5-11(21-15(25)8-19)16(26)22-12(6-10(3)4)17(27)23-13(18(28)29)7-14(20)24/h9-13H,5-8,19H2,1-4H3,(H2,20,24)(H,21,25)(H,22,26)(H,23,27)(H,28,29)
InChIKeyCMKSYOZRKURTEZ-UHFFFAOYSA-N
XLogP-1.55
TPSA193.71 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.49
LogP ≤ 5-1.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 4-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

4-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
CID 18486537
(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 13037660
4-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]acetyl]amino]-4-oxobutanoic acid
CID 18488822
2-[[4-amino-2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
CID 18489121
(4S)-4-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 10147824
2-[[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 18485806
2-[[4-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
CID 162844718
2-[[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid
CID 18485786
2-[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]propanoylamino]-4-methylpentanoic acid
CID 23182429
2-[[2-[[2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
CID 18486141
5-amino-2-[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]propanoylamino]-5-oxopentanoic acid
CID 22619185
5-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 18486541

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid (CID 18488877) is 4-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid is CC(C)CC(NC(=O)CN)C(=O)NC(CC(C)C)C(=O)NC(CC(N)=O)C(=O)O.
What is the InChIKey of 4-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid?
The InChIKey is CMKSYOZRKURTEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N5O6/c1-9(2)5-11(21-15(25)8-19)16(26)22-12(6-10(3)4)17(27)23-13(18(28)29)7-14(20)24/h9-13H,5-8,19H2,1-4H3,(H2,20,24)(H,21,25)(H,22,26)(H,23,27)(H,28,29).
What are the key properties of 4-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid?
4-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid has a molecular weight of 415.49 g/mol, XLogP of -1.55, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18488877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).