1-[1-[1-[1-[2-[[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid

C41H56N8O12 — CID 22494812

About 1-[1-[1-[1-[2-[[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid

1-[1-[1-[1-[2-[[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 22494812) has the molecular formula C41H56N8O12 and a molecular weight of 852.94 g/mol. Its IUPAC name is 1-[1-[1-[1-[2-[[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[1-[1-[1-[2-[[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 22494812
• Molecular Formula: C41H56N8O12
• Molecular Weight: 852.94 g/mol
• Exact Mass: 852.40
• IUPAC Name: 1-[1-[1-[1-[2-[[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
• SMILES: CC(NC(=O)C1CCCN1C(=O)C(CC(=O)O)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)N1CCCC1C(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C41H56N8O12/c1-23(43-35(54)28-7-2-16-45(28)37(56)27(22-33(51)52)44-34(53)26(42)21-24-12-14-25(50)15-13-24)36(55)46-17-3-8-29(46)38(57)47-18-4-9-30(47)39(58)48-19-5-10-31(48)40(59)49-20-6-11-32(49)41(60)61/h12-15,23,26-32,50H,2-11,16-22,42H2,1H3,(H,43,54)(H,44,53)(H,51,52)(H,60,61)
• InChIKey: HKBIAKMKHVRQBT-UHFFFAOYSA-N
• XLogP: -1.23
• TPSA: 280.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	852.94
LogP ≤ 5	-1.23
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-[1-[2-[[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[1-[1-[1-[2-[[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid (CID 22494812) is 1-[1-[1-[1-[2-[[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 1-[1-[1-[1-[2-[[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 1-[1-[1-[1-[2-[[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid is CC(NC(=O)C1CCCN1C(=O)C(CC(=O)O)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)N1CCCC1C(=O)N1CCCC1C(=O)O.

What is the InChIKey of 1-[1-[1-[1-[2-[[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?

The InChIKey is HKBIAKMKHVRQBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H56N8O12/c1-23(43-35(54)28-7-2-16-45(28)37(56)27(22-33(51)52)44-34(53)26(42)21-24-12-14-25(50)15-13-24)36(55)46-17-3-8-29(46)38(57)47-18-4-9-30(47)39(58)48-19-5-10-31(48)40(59)49-20-6-11-32(49)41(60)61/h12-15,23,26-32,50H,2-11,16-22,42H2,1H3,(H,43,54)(H,44,53)(H,51,52)(H,60,61).

What are the key properties of 1-[1-[1-[1-[2-[[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?

1-[1-[1-[1-[2-[[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 852.94 g/mol, XLogP of -1.23, 14 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[1-[1-[2-[[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 22494812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).