2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid

C19H32N6O9 — CID 22653060

IUPAC2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid
SMILESCCC(C)C(NC(=O)C(CC(N)=O)NC(=O)C(N)CC(N)=O)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C19H32N6O9/c1-3-8(2)15(18(32)23-10(19(33)34)4-5-14(28)29)25-17(31)11(7-13(22)27)24-16(30)9(20)6-12(21)26/h8-11,15H,3-7,20H2,1-2H3,(H2,21,26)(H2,22,27)(H,23,32)(H,24,30)(H,25,31)(H,28,29)(H,33,34)
InChIKeyDYKQTHXVDNUDKU-UHFFFAOYSA-N
MW488.50 g/mol
LogP-3.49
Rot. Bonds16

About 2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid

2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid (PubChem CID 22653060) has the molecular formula C19H32N6O9 and a molecular weight of 488.50 g/mol. Its IUPAC name is 2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid
PubChem CID22653060
Molecular FormulaC19H32N6O9
Molecular Weight488.50 g/mol
Exact Mass488.22
IUPAC Name2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid
SMILESCCC(C)C(NC(=O)C(CC(N)=O)NC(=O)C(N)CC(N)=O)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C19H32N6O9/c1-3-8(2)15(18(32)23-10(19(33)34)4-5-14(28)29)25-17(31)11(7-13(22)27)24-16(30)9(20)6-12(21)26/h8-11,15H,3-7,20H2,1-2H3,(H2,21,26)(H2,22,27)(H,23,32)(H,24,30)(H,25,31)(H,28,29)(H,33,34)
InChIKeyDYKQTHXVDNUDKU-UHFFFAOYSA-N
XLogP-3.49
TPSA274.10 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.50
LogP ≤ 5-3.49
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-[[2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid
CID 22703428
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
CID 22655975
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]pentanedioic acid
CID 22656055
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid
CID 22656255
2-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]propanoylamino]pentanedioic acid
CID 22655675
2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]pentanedioic acid
CID 22652262
5-[(1-carboxy-2-hydroxyethyl)amino]-4-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid
CID 22655785
6-amino-2-[[4-carboxy-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]butanoyl]amino]hexanoic acid
CID 22655781
2-[[2-[[6-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid
CID 22656652
5-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-4-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoic acid
CID 22654265
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
5-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid
CID 22658247

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid (CID 22653060) is 2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid is CCC(C)C(NC(=O)C(CC(N)=O)NC(=O)C(N)CC(N)=O)C(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid?
The InChIKey is DYKQTHXVDNUDKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N6O9/c1-3-8(2)15(18(32)23-10(19(33)34)4-5-14(28)29)25-17(31)11(7-13(22)27)24-16(30)9(20)6-12(21)26/h8-11,15H,3-7,20H2,1-2H3,(H2,21,26)(H2,22,27)(H,23,32)(H,24,30)(H,25,31)(H,28,29)(H,33,34).
What are the key properties of 2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid?
2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid has a molecular weight of 488.50 g/mol, XLogP of -3.49, 16 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid is sourced from PubChem (CID 22653060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).