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

C25H32N6O7 — CID 19758790

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

2-[[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid (PubChem CID 19758790) has the molecular formula C25H32N6O7 and a molecular weight of 528.57 g/mol. Its IUPAC name is 2-[[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
• PubChem CID: 19758790
• Molecular Formula: C25H32N6O7
• Molecular Weight: 528.57 g/mol
• Exact Mass: 528.23
• IUPAC Name: 2-[[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
• SMILES: NC(Cc1cnc[nH]1)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)O)C(=O)O
• InChI: InChI=1S/C25H32N6O7/c26-17(12-16-13-27-14-28-16)24(36)31-10-4-7-20(31)23(35)30-19(11-15-5-2-1-3-6-15)22(34)29-18(25(37)38)8-9-21(32)33/h1-3,5-6,13-14,17-20H,4,7-12,26H2,(H,27,28)(H,29,34)(H,30,35)(H,32,33)(H,37,38)
• InChIKey: DSZRHCHTKMMZJG-UHFFFAOYSA-N
• XLogP: -0.57
• TPSA: 207.81 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.57
LogP ≤ 5	-0.57
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-phenylpropanoyl]amino]pentanedioic acid?

The IUPAC name of 2-[[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid (CID 19758790) is 2-[[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid.

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

The canonical SMILES for 2-[[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid is NC(Cc1cnc[nH]1)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)O)C(=O)O.

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

The InChIKey is DSZRHCHTKMMZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O7/c26-17(12-16-13-27-14-28-16)24(36)31-10-4-7-20(31)23(35)30-19(11-15-5-2-1-3-6-15)22(34)29-18(25(37)38)8-9-21(32)33/h1-3,5-6,13-14,17-20H,4,7-12,26H2,(H,27,28)(H,29,34)(H,30,35)(H,32,33)(H,37,38).

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

2-[[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid has a molecular weight of 528.57 g/mol, XLogP of -0.57, 13 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-phenylpropanoyl]amino]pentanedioic acid is sourced from PubChem (CID 19758790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).