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

C22H31N9O6 — CID 18496110

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

5-amino-2-[[1-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid (PubChem CID 18496110) has the molecular formula C22H31N9O6 and a molecular weight of 517.55 g/mol. Its IUPAC name is 5-amino-2-[[1-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-amino-2-[[1-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
• PubChem CID: 18496110
• Molecular Formula: C22H31N9O6
• Molecular Weight: 517.55 g/mol
• Exact Mass: 517.24
• IUPAC Name: 5-amino-2-[[1-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
• SMILES: NC(=O)CCC(NC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)C(N)Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C22H31N9O6/c23-14(6-12-8-25-10-27-12)19(33)30-16(7-13-9-26-11-28-13)21(35)31-5-1-2-17(31)20(34)29-15(22(36)37)3-4-18(24)32/h8-11,14-17H,1-7,23H2,(H2,24,32)(H,25,27)(H,26,28)(H,29,34)(H,30,33)(H,36,37)
• InChIKey: HGYCOHOBHSHIKA-UHFFFAOYSA-N
• XLogP: -2.44
• TPSA: 242.28 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.55
LogP ≤ 5	-2.44
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-amino-2-[[1-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid (CID 18496110) is 5-amino-2-[[1-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid.

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

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

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

The InChIKey is HGYCOHOBHSHIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N9O6/c23-14(6-12-8-25-10-27-12)19(33)30-16(7-13-9-26-11-28-13)21(35)31-5-1-2-17(31)20(34)29-15(22(36)37)3-4-18(24)32/h8-11,14-17H,1-7,23H2,(H2,24,32)(H,25,27)(H,26,28)(H,29,34)(H,30,33)(H,36,37).

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

5-amino-2-[[1-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid has a molecular weight of 517.55 g/mol, XLogP of -2.44, 13 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-2-[[1-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18496110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).