1-[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

C22H38N6O7 — CID 23320429

About 1-[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

1-[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 23320429) has the molecular formula C22H38N6O7 and a molecular weight of 498.58 g/mol. Its IUPAC name is 1-[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 23320429
• Molecular Formula: C22H38N6O7
• Molecular Weight: 498.58 g/mol
• Exact Mass: 498.28
• IUPAC Name: 1-[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
• SMILES: CC(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)CN)C(C)C)C(C)C)C(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C22H38N6O7/c1-11(2)17(26-15(29)9-23)19(31)24-10-16(30)27-18(12(3)4)20(32)25-13(5)21(33)28-8-6-7-14(28)22(34)35/h11-14,17-18H,6-10,23H2,1-5H3,(H,24,31)(H,25,32)(H,26,29)(H,27,30)(H,34,35)
• InChIKey: VDLLRYMSRJUXJB-UHFFFAOYSA-N
• XLogP: -2.08
• TPSA: 200.03 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.58
LogP ≤ 5	-2.08
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (CID 23320429) is 1-[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 1-[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 1-[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is CC(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)CN)C(C)C)C(C)C)C(=O)N1CCCC1C(=O)O.

What is the InChIKey of 1-[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is VDLLRYMSRJUXJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N6O7/c1-11(2)17(26-15(29)9-23)19(31)24-10-16(30)27-18(12(3)4)20(32)25-13(5)21(33)28-8-6-7-14(28)22(34)35/h11-14,17-18H,6-10,23H2,1-5H3,(H,24,31)(H,25,32)(H,26,29)(H,27,30)(H,34,35).

What are the key properties of 1-[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?

1-[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 498.58 g/mol, XLogP of -2.08, 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-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 23320429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).