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

C26H32N8O8 — CID 18478142

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

4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid (PubChem CID 18478142) has the molecular formula C26H32N8O8 and a molecular weight of 584.59 g/mol. Its IUPAC name is 4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid
• PubChem CID: 18478142
• Molecular Formula: C26H32N8O8
• Molecular Weight: 584.59 g/mol
• Exact Mass: 584.23
• IUPAC Name: 4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid
• SMILES: NC(=O)CCC(N)C(=O)NC(CC(=O)O)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C26H32N8O8/c27-16(5-6-21(28)35)23(38)32-19(9-22(36)37)25(40)33-18(8-14-11-29-12-31-14)24(39)34-20(26(41)42)7-13-10-30-17-4-2-1-3-15(13)17/h1-4,10-12,16,18-20,30H,5-9,27H2,(H2,28,35)(H,29,31)(H,32,38)(H,33,40)(H,34,39)(H,36,37)(H,41,42)
• InChIKey: VSQSTINDNUGVRB-UHFFFAOYSA-N
• XLogP: -1.72
• TPSA: 275.48 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.59
LogP ≤ 5	-1.72
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid (CID 18478142) is 4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid.

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

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

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

The InChIKey is VSQSTINDNUGVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N8O8/c27-16(5-6-21(28)35)23(38)32-19(9-22(36)37)25(40)33-18(8-14-11-29-12-31-14)24(39)34-20(26(41)42)7-13-10-30-17-4-2-1-3-15(13)17/h1-4,10-12,16,18-20,30H,5-9,27H2,(H2,28,35)(H,29,31)(H,32,38)(H,33,40)(H,34,39)(H,36,37)(H,41,42).

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

4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid has a molecular weight of 584.59 g/mol, XLogP of -1.72, 16 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 18478142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).