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

C25H30N8O8 — CID 18253337

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

3-amino-4-[[1-[[4-amino-1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 18253337) has the molecular formula C25H30N8O8 and a molecular weight of 570.56 g/mol. Its IUPAC name is 3-amino-4-[[1-[[4-amino-1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-amino-4-[[1-[[4-amino-1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 18253337
• Molecular Formula: C25H30N8O8
• Molecular Weight: 570.56 g/mol
• Exact Mass: 570.22
• IUPAC Name: 3-amino-4-[[1-[[4-amino-1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• SMILES: NC(=O)CC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(N)CC(=O)O)C(=O)NC(Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C25H30N8O8/c26-15(7-21(35)36)22(37)31-17(5-12-9-29-16-4-2-1-3-14(12)16)23(38)32-18(8-20(27)34)24(39)33-19(25(40)41)6-13-10-28-11-30-13/h1-4,9-11,15,17-19,29H,5-8,26H2,(H2,27,34)(H,28,30)(H,31,37)(H,32,38)(H,33,39)(H,35,36)(H,40,41)
• InChIKey: UFHWAAQGGVPPIR-UHFFFAOYSA-N
• XLogP: -2.11
• TPSA: 275.48 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.56
LogP ≤ 5	-2.11
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-amino-4-[[1-[[4-amino-1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 18253337) is 3-amino-4-[[1-[[4-amino-1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

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

The canonical SMILES for 3-amino-4-[[1-[[4-amino-1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is NC(=O)CC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(N)CC(=O)O)C(=O)NC(Cc1cnc[nH]1)C(=O)O.

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

The InChIKey is UFHWAAQGGVPPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8O8/c26-15(7-21(35)36)22(37)31-17(5-12-9-29-16-4-2-1-3-14(12)16)23(38)32-18(8-20(27)34)24(39)33-19(25(40)41)6-13-10-28-11-30-13/h1-4,9-11,15,17-19,29H,5-8,26H2,(H2,27,34)(H,28,30)(H,31,37)(H,32,38)(H,33,39)(H,35,36)(H,40,41).

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

3-amino-4-[[1-[[4-amino-1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 570.56 g/mol, XLogP of -2.11, 15 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-4-[[1-[[4-amino-1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18253337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).