5-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-5-oxopentanoic acid

C24H30N8O6 — CID 18499552

About 5-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-5-oxopentanoic acid

5-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-5-oxopentanoic acid (PubChem CID 18499552) has the molecular formula C24H30N8O6 and a molecular weight of 526.55 g/mol. Its IUPAC name is 5-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-5-oxopentanoic acid
• PubChem CID: 18499552
• Molecular Formula: C24H30N8O6
• Molecular Weight: 526.55 g/mol
• Exact Mass: 526.23
• IUPAC Name: 5-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-5-oxopentanoic acid
• SMILES: NC(=O)CCC(NC(=O)CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(N)Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C24H30N8O6/c25-16(8-14-10-27-12-30-14)22(35)32-19(7-13-9-28-17-4-2-1-3-15(13)17)23(36)29-11-21(34)31-18(24(37)38)5-6-20(26)33/h1-4,9-10,12,16,18-19,28H,5-8,11,25H2,(H2,26,33)(H,27,30)(H,29,36)(H,31,34)(H,32,35)(H,37,38)
• InChIKey: IIBJZDKASAJNTJ-UHFFFAOYSA-N
• XLogP: -1.56
• TPSA: 238.18 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.55
LogP ≤ 5	-1.56
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-5-oxopentanoic acid (CID 18499552) is 5-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 5-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-5-oxopentanoic acid is NC(=O)CCC(NC(=O)CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(N)Cc1cnc[nH]1)C(=O)O.

What is the InChIKey of 5-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-5-oxopentanoic acid?

The InChIKey is IIBJZDKASAJNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N8O6/c25-16(8-14-10-27-12-30-14)22(35)32-19(7-13-9-28-17-4-2-1-3-15(13)17)23(36)29-11-21(34)31-18(24(37)38)5-6-20(26)33/h1-4,9-10,12,16,18-19,28H,5-8,11,25H2,(H2,26,33)(H,27,30)(H,29,36)(H,31,34)(H,32,35)(H,37,38).

What are the key properties of 5-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-5-oxopentanoic acid?

5-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-5-oxopentanoic acid has a molecular weight of 526.55 g/mol, XLogP of -1.56, 14 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18499552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).