2-[[4-amino-2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid

C18H29N7O6 — CID 18235816

About 2-[[4-amino-2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid

2-[[4-amino-2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid (PubChem CID 18235816) has the molecular formula C18H29N7O6 and a molecular weight of 439.47 g/mol. Its IUPAC name is 2-[[4-amino-2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[4-amino-2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid
• PubChem CID: 18235816
• Molecular Formula: C18H29N7O6
• Molecular Weight: 439.47 g/mol
• Exact Mass: 439.22
• IUPAC Name: 2-[[4-amino-2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid
• SMILES: CC(N)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CC(N)=O)C(=O)NC(C(=O)O)C(C)C
• InChI: InChI=1S/C18H29N7O6/c1-8(2)14(18(30)31)25-17(29)12(5-13(20)26)24-16(28)11(23-15(27)9(3)19)4-10-6-21-7-22-10/h6-9,11-12,14H,4-5,19H2,1-3H3,(H2,20,26)(H,21,22)(H,23,27)(H,24,28)(H,25,29)(H,30,31)
• InChIKey: CAFLILHZHJRMGO-UHFFFAOYSA-N
• XLogP: -2.63
• TPSA: 222.39 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.47
LogP ≤ 5	-2.63
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid?

The IUPAC name of 2-[[4-amino-2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid (CID 18235816) is 2-[[4-amino-2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid.

What is the SMILES notation for 2-[[4-amino-2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid?

The canonical SMILES for 2-[[4-amino-2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid is CC(N)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CC(N)=O)C(=O)NC(C(=O)O)C(C)C.

What is the InChIKey of 2-[[4-amino-2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid?

The InChIKey is CAFLILHZHJRMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N7O6/c1-8(2)14(18(30)31)25-17(29)12(5-13(20)26)24-16(28)11(23-15(27)9(3)19)4-10-6-21-7-22-10/h6-9,11-12,14H,4-5,19H2,1-3H3,(H2,20,26)(H,21,22)(H,23,27)(H,24,28)(H,25,29)(H,30,31).

What are the key properties of 2-[[4-amino-2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid?

2-[[4-amino-2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid has a molecular weight of 439.47 g/mol, XLogP of -2.63, 12 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 18235816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).