3-amino-4-[[4-amino-1-[2-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid

C19H27N7O8 — CID 18247591

About 3-amino-4-[[4-amino-1-[2-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid

3-amino-4-[[4-amino-1-[2-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 18247591) has the molecular formula C19H27N7O8 and a molecular weight of 481.47 g/mol. Its IUPAC name is 3-amino-4-[[4-amino-1-[2-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-amino-4-[[4-amino-1-[2-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 18247591
• Molecular Formula: C19H27N7O8
• Molecular Weight: 481.47 g/mol
• Exact Mass: 481.19
• IUPAC Name: 3-amino-4-[[4-amino-1-[2-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid
• SMILES: NC(=O)CC(NC(=O)C(N)CC(=O)O)C(=O)N1CCCC1C(=O)NC(Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C19H27N7O8/c20-10(5-15(28)29)16(30)24-11(6-14(21)27)18(32)26-3-1-2-13(26)17(31)25-12(19(33)34)4-9-7-22-8-23-9/h7-8,10-13H,1-6,20H2,(H2,21,27)(H,22,23)(H,24,30)(H,25,31)(H,28,29)(H,33,34)
• InChIKey: XUUSXSUGFSSGKU-UHFFFAOYSA-N
• XLogP: -3.33
• TPSA: 250.90 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.47
LogP ≤ 5	-3.33
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[[4-amino-1-[2-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of 3-amino-4-[[4-amino-1-[2-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid (CID 18247591) is 3-amino-4-[[4-amino-1-[2-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 3-amino-4-[[4-amino-1-[2-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for 3-amino-4-[[4-amino-1-[2-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid is NC(=O)CC(NC(=O)C(N)CC(=O)O)C(=O)N1CCCC1C(=O)NC(Cc1cnc[nH]1)C(=O)O.

What is the InChIKey of 3-amino-4-[[4-amino-1-[2-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is XUUSXSUGFSSGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N7O8/c20-10(5-15(28)29)16(30)24-11(6-14(21)27)18(32)26-3-1-2-13(26)17(31)25-12(19(33)34)4-9-7-22-8-23-9/h7-8,10-13H,1-6,20H2,(H2,21,27)(H,22,23)(H,24,30)(H,25,31)(H,28,29)(H,33,34).

What are the key properties of 3-amino-4-[[4-amino-1-[2-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid?

3-amino-4-[[4-amino-1-[2-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 481.47 g/mol, XLogP of -3.33, 12 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-4-[[4-amino-1-[2-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18247591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).