4-amino-2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-4-methylpentanoyl]amino]-4-oxobutanoic acid

C18H32N6O7 — CID 22700771

IUPAC4-amino-2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
SMILESCC(C)CC(NC(=O)C(C)NC(=O)C(N)CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C18H32N6O7/c1-8(2)6-11(17(29)24-12(18(30)31)7-14(21)26)23-15(27)9(3)22-16(28)10(19)4-5-13(20)25/h8-12H,4-7,19H2,1-3H3,(H2,20,25)(H2,21,26)(H,22,28)(H,23,27)(H,24,29)(H,30,31)
InChIKeyKGRLXJQCGDKEFD-UHFFFAOYSA-N
MW444.49 g/mol
LogP-2.94
Rot. Bonds14

About 4-amino-2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-4-methylpentanoyl]amino]-4-oxobutanoic acid

4-amino-2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-4-methylpentanoyl]amino]-4-oxobutanoic acid (PubChem CID 22700771) has the molecular formula C18H32N6O7 and a molecular weight of 444.49 g/mol. Its IUPAC name is 4-amino-2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-4-methylpentanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
PubChem CID22700771
Molecular FormulaC18H32N6O7
Molecular Weight444.49 g/mol
Exact Mass444.23
IUPAC Name4-amino-2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
SMILESCC(C)CC(NC(=O)C(C)NC(=O)C(N)CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C18H32N6O7/c1-8(2)6-11(17(29)24-12(18(30)31)7-14(21)26)23-15(27)9(3)22-16(28)10(19)4-5-13(20)25/h8-12H,4-7,19H2,1-3H3,(H2,20,25)(H2,21,26)(H,22,28)(H,23,27)(H,24,29)(H,30,31)
InChIKeyKGRLXJQCGDKEFD-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

Analyze 4-amino-2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-4-methylpentanoyl]amino]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid
CID 88715906
5-amino-2-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]-5-oxopentanoic acid
CID 22656076
(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]butanedioic acid
CID 10053844
2-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]propanoylamino]-4-methylpentanoic acid
CID 18478375
4-amino-5-[[1-[[4-amino-1-[(3-amino-1-carboxy-3-oxopropyl)amino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18262503
3-amino-4-[[5-amino-1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18249101
4-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
CID 18480997
4-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
CID 18481757
2-[[4-amino-2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
CID 22696645
2-[[5-amino-2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]butanedioic acid
CID 22700692
2-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]butanedioic acid
CID 22656073
2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 22652287

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-4-methylpentanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-4-methylpentanoyl]amino]-4-oxobutanoic acid (CID 22700771) is 4-amino-2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-4-methylpentanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-4-methylpentanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-4-methylpentanoyl]amino]-4-oxobutanoic acid is CC(C)CC(NC(=O)C(C)NC(=O)C(N)CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)O.
What is the InChIKey of 4-amino-2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-4-methylpentanoyl]amino]-4-oxobutanoic acid?
The InChIKey is KGRLXJQCGDKEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N6O7/c1-8(2)6-11(17(29)24-12(18(30)31)7-14(21)26)23-15(27)9(3)22-16(28)10(19)4-5-13(20)25/h8-12H,4-7,19H2,1-3H3,(H2,20,25)(H2,21,26)(H,22,28)(H,23,27)(H,24,29)(H,30,31).
What are the key properties of 4-amino-2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-4-methylpentanoyl]amino]-4-oxobutanoic acid?
4-amino-2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-4-methylpentanoyl]amino]-4-oxobutanoic 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 4-amino-2-[[2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-4-methylpentanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 22700771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).