1-[5-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid

C30H36N6O6 — CID 19947360

About 1-[5-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid

1-[5-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 19947360) has the molecular formula C30H36N6O6 and a molecular weight of 576.65 g/mol. Its IUPAC name is 1-[5-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[5-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 19947360
• Molecular Formula: C30H36N6O6
• Molecular Weight: 576.65 g/mol
• Exact Mass: 576.27
• IUPAC Name: 1-[5-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
• SMILES: NC(=O)CCC(NC(=O)C(Cc1ccccc1)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C30H36N6O6/c31-21(16-19-17-33-22-10-5-4-9-20(19)22)27(38)35-24(15-18-7-2-1-3-8-18)28(39)34-23(12-13-26(32)37)29(40)36-14-6-11-25(36)30(41)42/h1-5,7-10,17,21,23-25,33H,6,11-16,31H2,(H2,32,37)(H,34,39)(H,35,38)(H,41,42)
• InChIKey: IVWAVMAGJUYPGZ-UHFFFAOYSA-N
• XLogP: 0.59
• TPSA: 200.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.65
LogP ≤ 5	0.59
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[5-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[5-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid (CID 19947360) is 1-[5-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 1-[5-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 1-[5-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid is NC(=O)CCC(NC(=O)C(Cc1ccccc1)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)N1CCCC1C(=O)O.

What is the InChIKey of 1-[5-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is IVWAVMAGJUYPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O6/c31-21(16-19-17-33-22-10-5-4-9-20(19)22)27(38)35-24(15-18-7-2-1-3-8-18)28(39)34-23(12-13-26(32)37)29(40)36-14-6-11-25(36)30(41)42/h1-5,7-10,17,21,23-25,33H,6,11-16,31H2,(H2,32,37)(H,34,39)(H,35,38)(H,41,42).

What are the key properties of 1-[5-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid?

1-[5-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 576.65 g/mol, XLogP of 0.59, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 19947360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).