2-[[2-[[2-[[2-[[2-[[2-[[2-[2-(2-aminopropanoylamino)propanoylamino]acetyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid

C39H65N11O12 — CID 22340791

About 2-[[2-[[2-[[2-[[2-[[2-[[2-[2-(2-aminopropanoylamino)propanoylamino]acetyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid

2-[[2-[[2-[[2-[[2-[[2-[[2-[2-(2-aminopropanoylamino)propanoylamino]acetyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid (PubChem CID 22340791) has the molecular formula C39H65N11O12 and a molecular weight of 880.01 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-[[2-[[2-[[2-[2-(2-aminopropanoylamino)propanoylamino]acetyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-[[2-[[2-[[2-[2-(2-aminopropanoylamino)propanoylamino]acetyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
• PubChem CID: 22340791
• Molecular Formula: C39H65N11O12
• Molecular Weight: 880.01 g/mol
• Exact Mass: 879.48
• IUPAC Name: 2-[[2-[[2-[[2-[[2-[[2-[[2-[2-(2-aminopropanoylamino)propanoylamino]acetyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
• SMILES: CCC(C)C(NC(=O)CNC(=O)CNC(=O)C(C)NC(=O)C(C)N)C(=O)NC(CC(C)C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)O
• InChI: InChI=1S/C39H65N11O12/c1-9-21(6)32(50-30(52)17-42-29(51)16-43-34(56)23(8)45-33(55)22(7)40)38(60)49-27(13-20(4)5)36(58)48-28(14-24-15-41-18-44-24)37(59)47-26(12-19(2)3)35(57)46-25(39(61)62)10-11-31(53)54/h15,18-23,25-28,32H,9-14,16-17,40H2,1-8H3,(H,41,44)(H,42,51)(H,43,56)(H,45,55)(H,46,57)(H,47,59)(H,48,58)(H,49,60)(H,50,52)(H,53,54)(H,61,62)
• InChIKey: GQUXUBBPROFQJN-UHFFFAOYSA-N
• XLogP: -2.45
• TPSA: 362.10 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 12
• Rotatable Bonds: 28
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	880.01
LogP ≤ 5	-2.45
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[2-[[2-[[2-[[2-[2-(2-aminopropanoylamino)propanoylamino]acetyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid?

The IUPAC name of 2-[[2-[[2-[[2-[[2-[[2-[[2-[2-(2-aminopropanoylamino)propanoylamino]acetyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid (CID 22340791) is 2-[[2-[[2-[[2-[[2-[[2-[[2-[2-(2-aminopropanoylamino)propanoylamino]acetyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid.

What is the SMILES notation for 2-[[2-[[2-[[2-[[2-[[2-[[2-[2-(2-aminopropanoylamino)propanoylamino]acetyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid?

The canonical SMILES for 2-[[2-[[2-[[2-[[2-[[2-[[2-[2-(2-aminopropanoylamino)propanoylamino]acetyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid is CCC(C)C(NC(=O)CNC(=O)CNC(=O)C(C)NC(=O)C(C)N)C(=O)NC(CC(C)C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)O.

What is the InChIKey of 2-[[2-[[2-[[2-[[2-[[2-[[2-[2-(2-aminopropanoylamino)propanoylamino]acetyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid?

The InChIKey is GQUXUBBPROFQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H65N11O12/c1-9-21(6)32(50-30(52)17-42-29(51)16-43-34(56)23(8)45-33(55)22(7)40)38(60)49-27(13-20(4)5)36(58)48-28(14-24-15-41-18-44-24)37(59)47-26(12-19(2)3)35(57)46-25(39(61)62)10-11-31(53)54/h15,18-23,25-28,32H,9-14,16-17,40H2,1-8H3,(H,41,44)(H,42,51)(H,43,56)(H,45,55)(H,46,57)(H,47,59)(H,48,58)(H,49,60)(H,50,52)(H,53,54)(H,61,62).

What are the key properties of 2-[[2-[[2-[[2-[[2-[[2-[[2-[2-(2-aminopropanoylamino)propanoylamino]acetyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid?

2-[[2-[[2-[[2-[[2-[[2-[[2-[2-(2-aminopropanoylamino)propanoylamino]acetyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid has a molecular weight of 880.01 g/mol, XLogP of -2.45, 28 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[2-[[2-[[2-[[2-[2-(2-aminopropanoylamino)propanoylamino]acetyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid is sourced from PubChem (CID 22340791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).