3-amino-4-[[5-amino-1-[[1-(carboxymethylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid

C17H25N7O8 — CID 18249066

About 3-amino-4-[[5-amino-1-[[1-(carboxymethylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid

3-amino-4-[[5-amino-1-[[1-(carboxymethylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 18249066) has the molecular formula C17H25N7O8 and a molecular weight of 455.43 g/mol. Its IUPAC name is 3-amino-4-[[5-amino-1-[[1-(carboxymethylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-amino-4-[[5-amino-1-[[1-(carboxymethylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 18249066
• Molecular Formula: C17H25N7O8
• Molecular Weight: 455.43 g/mol
• Exact Mass: 455.18
• IUPAC Name: 3-amino-4-[[5-amino-1-[[1-(carboxymethylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid
• SMILES: NC(=O)CCC(NC(=O)C(N)CC(=O)O)C(=O)NC(Cc1cnc[nH]1)C(=O)NCC(=O)O
• InChI: InChI=1S/C17H25N7O8/c18-9(4-13(26)27)15(30)23-10(1-2-12(19)25)17(32)24-11(3-8-5-20-7-22-8)16(31)21-6-14(28)29/h5,7,9-11H,1-4,6,18H2,(H2,19,25)(H,20,22)(H,21,31)(H,23,30)(H,24,32)(H,26,27)(H,28,29)
• InChIKey: DCJFKEDFQOBLOQ-UHFFFAOYSA-N
• XLogP: -3.81
• TPSA: 259.69 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.43
LogP ≤ 5	-3.81
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[[5-amino-1-[[1-(carboxymethylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of 3-amino-4-[[5-amino-1-[[1-(carboxymethylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid (CID 18249066) is 3-amino-4-[[5-amino-1-[[1-(carboxymethylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 3-amino-4-[[5-amino-1-[[1-(carboxymethylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for 3-amino-4-[[5-amino-1-[[1-(carboxymethylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid is NC(=O)CCC(NC(=O)C(N)CC(=O)O)C(=O)NC(Cc1cnc[nH]1)C(=O)NCC(=O)O.

What is the InChIKey of 3-amino-4-[[5-amino-1-[[1-(carboxymethylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is DCJFKEDFQOBLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N7O8/c18-9(4-13(26)27)15(30)23-10(1-2-12(19)25)17(32)24-11(3-8-5-20-7-22-8)16(31)21-6-14(28)29/h5,7,9-11H,1-4,6,18H2,(H2,19,25)(H,20,22)(H,21,31)(H,23,30)(H,24,32)(H,26,27)(H,28,29).

What are the key properties of 3-amino-4-[[5-amino-1-[[1-(carboxymethylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid?

3-amino-4-[[5-amino-1-[[1-(carboxymethylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 455.43 g/mol, XLogP of -3.81, 14 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-4-[[5-amino-1-[[1-(carboxymethylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18249066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).