5-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid

C18H32N6O8 — CID 22658247

IUPAC5-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid
SMILESCCC(C)C(NC(=O)C(CO)NC(=O)C(N)CC(N)=O)C(=O)NC(CCC(N)=O)C(=O)O
InChIInChI=1S/C18H32N6O8/c1-3-8(2)14(17(30)22-10(18(31)32)4-5-12(20)26)24-16(29)11(7-25)23-15(28)9(19)6-13(21)27/h8-11,14,25H,3-7,19H2,1-2H3,(H2,20,26)(H2,21,27)(H,22,30)(H,23,28)(H,24,29)(H,31,32)
InChIKeyPKMSBCFAPSYACK-UHFFFAOYSA-N
MW460.49 g/mol
LogP-3.97
Rot. Bonds15

About 5-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid

5-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid (PubChem CID 22658247) has the molecular formula C18H32N6O8 and a molecular weight of 460.49 g/mol. Its IUPAC name is 5-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid
PubChem CID22658247
Molecular FormulaC18H32N6O8
Molecular Weight460.49 g/mol
Exact Mass460.23
IUPAC Name5-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid
SMILESCCC(C)C(NC(=O)C(CO)NC(=O)C(N)CC(N)=O)C(=O)NC(CCC(N)=O)C(=O)O
InChIInChI=1S/C18H32N6O8/c1-3-8(2)14(17(30)22-10(18(31)32)4-5-12(20)26)24-16(29)11(7-25)23-15(28)9(19)6-13(21)27/h8-11,14,25H,3-7,19H2,1-2H3,(H2,20,26)(H2,21,27)(H,22,30)(H,23,28)(H,24,29)(H,31,32)
InChIKeyPKMSBCFAPSYACK-UHFFFAOYSA-N
XLogP-3.97
TPSA257.03 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.49
LogP ≤ 5-3.97
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
CID 22655975
5-[(1-carboxy-2-hydroxyethyl)amino]-4-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid
CID 22655785
2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid
CID 22653060
2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 22653070
6-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid
CID 22655981
2-[[5-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid
CID 22655809
5-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid
CID 19999704
5-amino-2-[[5-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid
CID 22706145
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18482944
5-(diaminomethylideneamino)-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]pentanoic acid
CID 22655971
5-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid
CID 18743686
4-amino-5-[[1-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18263836

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid (CID 22658247) is 5-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid is CCC(C)C(NC(=O)C(CO)NC(=O)C(N)CC(N)=O)C(=O)NC(CCC(N)=O)C(=O)O.
What is the InChIKey of 5-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid?
The InChIKey is PKMSBCFAPSYACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N6O8/c1-3-8(2)14(17(30)22-10(18(31)32)4-5-12(20)26)24-16(29)11(7-25)23-15(28)9(19)6-13(21)27/h8-11,14,25H,3-7,19H2,1-2H3,(H2,20,26)(H2,21,27)(H,22,30)(H,23,28)(H,24,29)(H,31,32).
What are the key properties of 5-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid?
5-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid has a molecular weight of 460.49 g/mol, XLogP of -3.97, 15 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 22658247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).