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

C43H75N11O10 — CID 22226367

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

2-[[2-[2-[[2-[[2-[[2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]propanoylamino]-4-methylpentanoyl]amino]-4-methylpentanoic acid (PubChem CID 22226367) has the molecular formula C43H75N11O10 and a molecular weight of 906.14 g/mol. Its IUPAC name is 2-[[2-[2-[[2-[[2-[[2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]propanoylamino]-4-methylpentanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[2-[[2-[[2-[[2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]propanoylamino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 22226367
• Molecular Formula: C43H75N11O10
• Molecular Weight: 906.14 g/mol
• Exact Mass: 905.57
• IUPAC Name: 2-[[2-[2-[[2-[[2-[[2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]propanoylamino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
• SMILES: CCC(C)C(NC(=O)C(NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(N)Cc1cnc[nH]1)C(C)C)C(=O)NCC(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)O
• InChI: InChI=1S/C43H75N11O10/c1-13-25(10)35(41(61)46-19-33(55)48-26(11)36(56)50-31(15-22(4)5)40(60)52-32(43(63)64)16-23(6)7)54-42(62)34(24(8)9)53-37(57)27(12)49-39(59)30(14-21(2)3)51-38(58)29(44)17-28-18-45-20-47-28/h18,20-27,29-32,34-35H,13-17,19,44H2,1-12H3,(H,45,47)(H,46,61)(H,48,55)(H,49,59)(H,50,56)(H,51,58)(H,52,60)(H,53,57)(H,54,62)(H,63,64)
• InChIKey: FSNWBNBOIFKJIP-UHFFFAOYSA-N
• XLogP: -0.25
• TPSA: 324.80 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 11
• Rotatable Bonds: 28
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	906.14
LogP ≤ 5	-0.25
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 2-[[2-[2-[[2-[[2-[[2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]propanoylamino]-4-methylpentanoyl]amino]-4-methylpentanoic acid (CID 22226367) is 2-[[2-[2-[[2-[[2-[[2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]propanoylamino]-4-methylpentanoyl]amino]-4-methylpentanoic acid.

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

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

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

The InChIKey is FSNWBNBOIFKJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H75N11O10/c1-13-25(10)35(41(61)46-19-33(55)48-26(11)36(56)50-31(15-22(4)5)40(60)52-32(43(63)64)16-23(6)7)54-42(62)34(24(8)9)53-37(57)27(12)49-39(59)30(14-21(2)3)51-38(58)29(44)17-28-18-45-20-47-28/h18,20-27,29-32,34-35H,13-17,19,44H2,1-12H3,(H,45,47)(H,46,61)(H,48,55)(H,49,59)(H,50,56)(H,51,58)(H,52,60)(H,53,57)(H,54,62)(H,63,64).

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

2-[[2-[2-[[2-[[2-[[2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]propanoylamino]-4-methylpentanoyl]amino]-4-methylpentanoic acid has a molecular weight of 906.14 g/mol, XLogP of -0.25, 28 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[2-[[2-[[2-[[2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]propanoylamino]-4-methylpentanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 22226367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).