2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoic acid

C25H32N8O7 — CID 18483729

About 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoic acid

2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 18483729) has the molecular formula C25H32N8O7 and a molecular weight of 556.58 g/mol. Its IUPAC name is 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoic acid
• PubChem CID: 18483729
• Molecular Formula: C25H32N8O7
• Molecular Weight: 556.58 g/mol
• Exact Mass: 556.24
• IUPAC Name: 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoic acid
• SMILES: NC(=O)CCC(N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CO)C(=O)O
• InChI: InChI=1S/C25H32N8O7/c26-16(5-6-21(27)35)22(36)31-18(7-13-9-29-17-4-2-1-3-15(13)17)23(37)32-19(8-14-10-28-12-30-14)24(38)33-20(11-34)25(39)40/h1-4,9-10,12,16,18-20,29,34H,5-8,11,26H2,(H2,27,35)(H,28,30)(H,31,36)(H,32,37)(H,33,38)(H,39,40)
• InChIKey: HPSHKYASIOIEGV-UHFFFAOYSA-N
• XLogP: -2.20
• TPSA: 258.41 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.58
LogP ≤ 5	-2.20
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoic acid?

The IUPAC name of 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoic acid (CID 18483729) is 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoic acid.

What is the SMILES notation for 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoic acid?

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

What is the InChIKey of 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoic acid?

The InChIKey is HPSHKYASIOIEGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N8O7/c26-16(5-6-21(27)35)22(36)31-18(7-13-9-29-17-4-2-1-3-15(13)17)23(37)32-19(8-14-10-28-12-30-14)24(38)33-20(11-34)25(39)40/h1-4,9-10,12,16,18-20,29,34H,5-8,11,26H2,(H2,27,35)(H,28,30)(H,31,36)(H,32,37)(H,33,38)(H,39,40).

What are the key properties of 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoic acid?

2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 556.58 g/mol, XLogP of -2.20, 15 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 18483729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).