2-[[5-amino-2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid

C20H34N6O9 — CID 18293932

IUPAC2-[[5-amino-2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid
SMILESCCC(C)C(N)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(N)=O)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C20H34N6O9/c1-3-9(2)16(23)19(33)25-11(5-7-14(22)28)17(31)24-10(4-6-13(21)27)18(32)26-12(20(34)35)8-15(29)30/h9-12,16H,3-8,23H2,1-2H3,(H2,21,27)(H2,22,28)(H,24,31)(H,25,33)(H,26,32)(H,29,30)(H,34,35)
InChIKeyUFUFWYRGKOCTRA-UHFFFAOYSA-N
MW502.53 g/mol
LogP-3.10
Rot. Bonds17

About 2-[[5-amino-2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid

2-[[5-amino-2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid (PubChem CID 18293932) has the molecular formula C20H34N6O9 and a molecular weight of 502.53 g/mol. Its IUPAC name is 2-[[5-amino-2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[5-amino-2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid
PubChem CID18293932
Molecular FormulaC20H34N6O9
Molecular Weight502.53 g/mol
Exact Mass502.24
IUPAC Name2-[[5-amino-2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid
SMILESCCC(C)C(N)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(N)=O)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C20H34N6O9/c1-3-9(2)16(23)19(33)25-11(5-7-14(22)28)17(31)24-10(4-6-13(21)27)18(32)26-12(20(34)35)8-15(29)30/h9-12,16H,3-8,23H2,1-2H3,(H2,21,27)(H2,22,28)(H,24,31)(H,25,33)(H,26,32)(H,29,30)(H,34,35)
InChIKeyUFUFWYRGKOCTRA-UHFFFAOYSA-N
XLogP-3.10
TPSA274.10 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.53
LogP ≤ 5-3.10
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze 2-[[5-amino-2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid with MolForge

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Related Compounds

2-[[5-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid
CID 18501925
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid
CID 18502703
5-amino-2-[[4-amino-2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
CID 18293855
2-[[2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid
CID 18293832
2-[[5-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
CID 18297531
2-[[5-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid
CID 18502326
(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid
CID 25168841
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 18501865
5-amino-2-[[2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 18294015
2-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-carboxybutanoyl]amino]propanoylamino]butanedioic acid
CID 18502605
2-[[5-amino-2-[[6-amino-2-[(2-amino-3-methylpentanoyl)amino]hexanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid
CID 18295925
(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid
CID 10191854

Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid?
The IUPAC name of 2-[[5-amino-2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid (CID 18293932) is 2-[[5-amino-2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[5-amino-2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid?
The canonical SMILES for 2-[[5-amino-2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid is CCC(C)C(N)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(N)=O)C(=O)NC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[[5-amino-2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid?
The InChIKey is UFUFWYRGKOCTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N6O9/c1-3-9(2)16(23)19(33)25-11(5-7-14(22)28)17(31)24-10(4-6-13(21)27)18(32)26-12(20(34)35)8-15(29)30/h9-12,16H,3-8,23H2,1-2H3,(H2,21,27)(H2,22,28)(H,24,31)(H,25,33)(H,26,32)(H,29,30)(H,34,35).
What are the key properties of 2-[[5-amino-2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid?
2-[[5-amino-2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid has a molecular weight of 502.53 g/mol, XLogP of -3.10, 17 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-amino-2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid is sourced from PubChem (CID 18293932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).