5-amino-2-[[4-amino-2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-5-oxopentanoic acid

C18H32N6O7 — CID 18500650

IUPAC5-amino-2-[[4-amino-2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
SMILESCCC(C)C(N)C(=O)NC(C)C(=O)NC(CC(N)=O)C(=O)NC(CCC(N)=O)C(=O)O
InChIInChI=1S/C18H32N6O7/c1-4-8(2)14(21)17(29)22-9(3)15(27)24-11(7-13(20)26)16(28)23-10(18(30)31)5-6-12(19)25/h8-11,14H,4-7,21H2,1-3H3,(H2,19,25)(H2,20,26)(H,22,29)(H,23,28)(H,24,27)(H,30,31)
InChIKeyTWFQOOLZVAJDKC-UHFFFAOYSA-N
MW444.49 g/mol
LogP-2.94
Rot. Bonds14

About 5-amino-2-[[4-amino-2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-5-oxopentanoic acid

5-amino-2-[[4-amino-2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-5-oxopentanoic acid (PubChem CID 18500650) has the molecular formula C18H32N6O7 and a molecular weight of 444.49 g/mol. Its IUPAC name is 5-amino-2-[[4-amino-2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-amino-2-[[4-amino-2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
PubChem CID18500650
Molecular FormulaC18H32N6O7
Molecular Weight444.49 g/mol
Exact Mass444.23
IUPAC Name5-amino-2-[[4-amino-2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
SMILESCCC(C)C(N)C(=O)NC(C)C(=O)NC(CC(N)=O)C(=O)NC(CCC(N)=O)C(=O)O
InChIInChI=1S/C18H32N6O7/c1-4-8(2)14(21)17(29)22-9(3)15(27)24-11(7-13(20)26)16(28)23-10(18(30)31)5-6-12(19)25/h8-11,14H,4-7,21H2,1-3H3,(H2,19,25)(H2,20,26)(H,22,29)(H,23,28)(H,24,27)(H,30,31)
InChIKeyTWFQOOLZVAJDKC-UHFFFAOYSA-N
XLogP-2.94
TPSA236.80 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.49
LogP ≤ 5-2.94
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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Related Compounds

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-[[5-amino-2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]propanoic acid
CID 18501522
4-amino-2-[2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]propanoylamino]-4-oxobutanoic acid
CID 18501404
4-amino-2-[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]propanoylamino]-4-oxobutanoic acid
CID 18500607
5-amino-2-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]propanoylamino]-5-oxopentanoic acid
CID 18295010
2-[[5-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid
CID 18501925
(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid
CID 175946910
5-amino-2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
CID 18296245
2-[[4-amino-2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid
CID 18293858
2-[[4-amino-2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-3-methylpentanoic acid
CID 18500653
2-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-carboxybutanoyl]amino]propanoylamino]butanedioic acid
CID 18502605
4-amino-2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid
CID 18500686

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[[4-amino-2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-amino-2-[[4-amino-2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-5-oxopentanoic acid (CID 18500650) is 5-amino-2-[[4-amino-2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-amino-2-[[4-amino-2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-amino-2-[[4-amino-2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-5-oxopentanoic acid is CCC(C)C(N)C(=O)NC(C)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-methylpentanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-5-oxopentanoic acid?
The InChIKey is TWFQOOLZVAJDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N6O7/c1-4-8(2)14(21)17(29)22-9(3)15(27)24-11(7-13(20)26)16(28)23-10(18(30)31)5-6-12(19)25/h8-11,14H,4-7,21H2,1-3H3,(H2,19,25)(H2,20,26)(H,22,29)(H,23,28)(H,24,27)(H,30,31).
What are the key properties of 5-amino-2-[[4-amino-2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-5-oxopentanoic acid?
5-amino-2-[[4-amino-2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-5-oxopentanoic acid has a molecular weight of 444.49 g/mol, XLogP of -2.94, 14 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[[4-amino-2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18500650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).