2-[[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoic acid

C23H34N8O5 — CID 18498383

About 2-[[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoic acid

2-[[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoic acid (PubChem CID 18498383) has the molecular formula C23H34N8O5 and a molecular weight of 502.58 g/mol. Its IUPAC name is 2-[[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoic acid
• PubChem CID: 18498383
• Molecular Formula: C23H34N8O5
• Molecular Weight: 502.58 g/mol
• Exact Mass: 502.27
• IUPAC Name: 2-[[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoic acid
• SMILES: CCC(C)C(NC(=O)C(Cc1cnc[nH]1)NC(=O)C1CCCN1C(=O)C(N)Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C23H34N8O5/c1-3-13(2)19(23(35)36)30-20(32)17(8-15-10-26-12-28-15)29-21(33)18-5-4-6-31(18)22(34)16(24)7-14-9-25-11-27-14/h9-13,16-19H,3-8,24H2,1-2H3,(H,25,27)(H,26,28)(H,29,33)(H,30,32)(H,35,36)
• InChIKey: HHVWRLDIGATXRL-UHFFFAOYSA-N
• XLogP: -0.66
• TPSA: 199.19 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.58
LogP ≤ 5	-0.66
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoic acid?

The IUPAC name of 2-[[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoic acid (CID 18498383) is 2-[[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoic acid.

What is the SMILES notation for 2-[[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoic acid?

The canonical SMILES for 2-[[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)C(Cc1cnc[nH]1)NC(=O)C1CCCN1C(=O)C(N)Cc1cnc[nH]1)C(=O)O.

What is the InChIKey of 2-[[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoic acid?

The InChIKey is HHVWRLDIGATXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N8O5/c1-3-13(2)19(23(35)36)30-20(32)17(8-15-10-26-12-28-15)29-21(33)18-5-4-6-31(18)22(34)16(24)7-14-9-25-11-27-14/h9-13,16-19H,3-8,24H2,1-2H3,(H,25,27)(H,26,28)(H,29,33)(H,30,32)(H,35,36).

What are the key properties of 2-[[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoic acid?

2-[[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoic acid has a molecular weight of 502.58 g/mol, XLogP of -0.66, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 18498383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).