5-amino-2-[[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid

C17H30N6O8 — CID 18744743

IUPAC5-amino-2-[[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
SMILESCC(C)C(NC(=O)C(N)CO)C(=O)NC(CC(N)=O)C(=O)NC(CCC(N)=O)C(=O)O
InChIInChI=1S/C17H30N6O8/c1-7(2)13(23-14(27)8(18)6-24)16(29)22-10(5-12(20)26)15(28)21-9(17(30)31)3-4-11(19)25/h7-10,13,24H,3-6,18H2,1-2H3,(H2,19,25)(H2,20,26)(H,21,28)(H,22,29)(H,23,27)(H,30,31)
InChIKeyACZBMRFNSYOOQT-UHFFFAOYSA-N
MW446.46 g/mol
LogP-4.36
Rot. Bonds14

About 5-amino-2-[[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid

5-amino-2-[[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid (PubChem CID 18744743) has the molecular formula C17H30N6O8 and a molecular weight of 446.46 g/mol. Its IUPAC name is 5-amino-2-[[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-amino-2-[[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
PubChem CID18744743
Molecular FormulaC17H30N6O8
Molecular Weight446.46 g/mol
Exact Mass446.21
IUPAC Name5-amino-2-[[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
SMILESCC(C)C(NC(=O)C(N)CO)C(=O)NC(CC(N)=O)C(=O)NC(CCC(N)=O)C(=O)O
InChIInChI=1S/C17H30N6O8/c1-7(2)13(23-14(27)8(18)6-24)16(29)22-10(5-12(20)26)15(28)21-9(17(30)31)3-4-11(19)25/h7-10,13,24H,3-6,18H2,1-2H3,(H2,19,25)(H2,20,26)(H,21,28)(H,22,29)(H,23,27)(H,30,31)
InChIKeyACZBMRFNSYOOQT-UHFFFAOYSA-N
XLogP-4.36
TPSA257.03 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.46
LogP ≤ 5-4.36
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze 5-amino-2-[[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

2-[[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid
CID 18744742
(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
CID 145457930
5-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
CID 18743486
5-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
CID 18744799
4-amino-2-[[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid
CID 18744739
5-amino-2-[[5-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid
CID 22659783
4-amino-2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid
CID 18484396
2-[[5-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
CID 22659792
5-amino-2-[[2-[[3-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
CID 18478351
2-[[5-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid
CID 18744821
2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 18484413
5-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid
CID 18744943

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-amino-2-[[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid (CID 18744743) is 5-amino-2-[[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-amino-2-[[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-amino-2-[[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid is CC(C)C(NC(=O)C(N)CO)C(=O)NC(CC(N)=O)C(=O)NC(CCC(N)=O)C(=O)O.
What is the InChIKey of 5-amino-2-[[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid?
The InChIKey is ACZBMRFNSYOOQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N6O8/c1-7(2)13(23-14(27)8(18)6-24)16(29)22-10(5-12(20)26)15(28)21-9(17(30)31)3-4-11(19)25/h7-10,13,24H,3-6,18H2,1-2H3,(H2,19,25)(H2,20,26)(H,21,28)(H,22,29)(H,23,27)(H,30,31).
What are the key properties of 5-amino-2-[[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid?
5-amino-2-[[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid has a molecular weight of 446.46 g/mol, XLogP of -4.36, 14 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18744743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).