2-[[1-[3-hydroxy-2-[[2-[[2-[[1-[1-[2-(methylamino)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid

C41H54N8O10 — CID 85131494

About 2-[[1-[3-hydroxy-2-[[2-[[2-[[1-[1-[2-(methylamino)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid

2-[[1-[3-hydroxy-2-[[2-[[2-[[1-[1-[2-(methylamino)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 85131494) has the molecular formula C41H54N8O10 and a molecular weight of 818.93 g/mol. Its IUPAC name is 2-[[1-[3-hydroxy-2-[[2-[[2-[[1-[1-[2-(methylamino)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[1-[3-hydroxy-2-[[2-[[2-[[1-[1-[2-(methylamino)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
• PubChem CID: 85131494
• Molecular Formula: C41H54N8O10
• Molecular Weight: 818.93 g/mol
• Exact Mass: 818.40
• IUPAC Name: 2-[[1-[3-hydroxy-2-[[2-[[2-[[1-[1-[2-(methylamino)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
• SMILES: CNCC(=O)N1CCCC1C(=O)N1CCCC1C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NC(CO)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C41H54N8O10/c1-42-24-35(52)47-18-10-17-33(47)40(57)49-20-8-15-31(49)37(54)43-23-34(51)44-28(21-26-11-4-2-5-12-26)36(53)46-30(25-50)39(56)48-19-9-16-32(48)38(55)45-29(41(58)59)22-27-13-6-3-7-14-27/h2-7,11-14,28-33,42,50H,8-10,15-25H2,1H3,(H,43,54)(H,44,51)(H,45,55)(H,46,53)(H,58,59)
• InChIKey: YLQJNFILNOXGGO-UHFFFAOYSA-N
• XLogP: -1.69
• TPSA: 246.89 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.93
LogP ≤ 5	-1.69
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[3-hydroxy-2-[[2-[[2-[[1-[1-[2-(methylamino)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?

The IUPAC name of 2-[[1-[3-hydroxy-2-[[2-[[2-[[1-[1-[2-(methylamino)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid (CID 85131494) is 2-[[1-[3-hydroxy-2-[[2-[[2-[[1-[1-[2-(methylamino)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for 2-[[1-[3-hydroxy-2-[[2-[[2-[[1-[1-[2-(methylamino)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for 2-[[1-[3-hydroxy-2-[[2-[[2-[[1-[1-[2-(methylamino)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid is CNCC(=O)N1CCCC1C(=O)N1CCCC1C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NC(CO)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)O.

What is the InChIKey of 2-[[1-[3-hydroxy-2-[[2-[[2-[[1-[1-[2-(methylamino)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?

The InChIKey is YLQJNFILNOXGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H54N8O10/c1-42-24-35(52)47-18-10-17-33(47)40(57)49-20-8-15-31(49)37(54)43-23-34(51)44-28(21-26-11-4-2-5-12-26)36(53)46-30(25-50)39(56)48-19-9-16-32(48)38(55)45-29(41(58)59)22-27-13-6-3-7-14-27/h2-7,11-14,28-33,42,50H,8-10,15-25H2,1H3,(H,43,54)(H,44,51)(H,45,55)(H,46,53)(H,58,59).

What are the key properties of 2-[[1-[3-hydroxy-2-[[2-[[2-[[1-[1-[2-(methylamino)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?

2-[[1-[3-hydroxy-2-[[2-[[2-[[1-[1-[2-(methylamino)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 818.93 g/mol, XLogP of -1.69, 18 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[3-hydroxy-2-[[2-[[2-[[1-[1-[2-(methylamino)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 85131494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).