1-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid

C21H32N6O7 — CID 18250669

About 1-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid

1-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 18250669) has the molecular formula C21H32N6O7 and a molecular weight of 480.52 g/mol. Its IUPAC name is 1-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 18250669
• Molecular Formula: C21H32N6O7
• Molecular Weight: 480.52 g/mol
• Exact Mass: 480.23
• IUPAC Name: 1-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid
• SMILES: CC(C)CC(NC(=O)C(N)CC(=O)O)C(=O)NC(Cc1cnc[nH]1)C(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C21H32N6O7/c1-11(2)6-14(25-18(30)13(22)8-17(28)29)19(31)26-15(7-12-9-23-10-24-12)20(32)27-5-3-4-16(27)21(33)34/h9-11,13-16H,3-8,22H2,1-2H3,(H,23,24)(H,25,30)(H,26,31)(H,28,29)(H,33,34)
• InChIKey: DTHMXDNHFMLQKJ-UHFFFAOYSA-N
• XLogP: -1.15
• TPSA: 207.81 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.52
LogP ≤ 5	-1.15
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid (CID 18250669) is 1-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 1-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 1-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid is CC(C)CC(NC(=O)C(N)CC(=O)O)C(=O)NC(Cc1cnc[nH]1)C(=O)N1CCCC1C(=O)O.

What is the InChIKey of 1-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is DTHMXDNHFMLQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O7/c1-11(2)6-14(25-18(30)13(22)8-17(28)29)19(31)26-15(7-12-9-23-10-24-12)20(32)27-5-3-4-16(27)21(33)34/h9-11,13-16H,3-8,22H2,1-2H3,(H,23,24)(H,25,30)(H,26,31)(H,28,29)(H,33,34).

What are the key properties of 1-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid?

1-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 480.52 g/mol, XLogP of -1.15, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18250669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).