2-[[2-[[2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid;2,2,2-trifluoroacetic acid

C38H45F3N18O9 — CID 171324670

IUPAC2-[[2-[[2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid;2,2,2-trifluoroacetic acid
SMILESNC(Cc1cnc[nH]1)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(Cc1cnc[nH]1)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C36H44N18O7.C2HF3O2/c37-25(1-19-7-38-13-44-19)31(55)50-26(2-20-8-39-14-45-20)32(56)51-27(3-21-9-40-15-46-21)33(57)52-28(4-22-10-41-16-47-22)34(58)53-29(5-23-11-42-17-48-23)35(59)54-30(36(60)61)6-24-12-43-18-49-24;3-2(4,5)1(6)7/h7-18,25-30H,1-6,37H2,(H,38,44)(H,39,45)(H,40,46)(H,41,47)(H,42,48)(H,43,49)(H,50,55)(H,51,56)(H,52,57)(H,53,58)(H,54,59)(H,60,61);(H,6,7)
InChIKeyMAXXJEOKEOXUTK-UHFFFAOYSA-N
MW954.89 g/mol
LogP-2.75
Rot. Bonds23

About 2-[[2-[[2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid;2,2,2-trifluoroacetic acid

2-[[2-[[2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 171324670) has the molecular formula C38H45F3N18O9 and a molecular weight of 954.89 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[2-[[2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID171324670
Molecular FormulaC38H45F3N18O9
Molecular Weight954.89 g/mol
Exact Mass954.36
IUPAC Name2-[[2-[[2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid;2,2,2-trifluoroacetic acid
SMILESNC(Cc1cnc[nH]1)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(Cc1cnc[nH]1)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C36H44N18O7.C2HF3O2/c37-25(1-19-7-38-13-44-19)31(55)50-26(2-20-8-39-14-45-20)32(56)51-27(3-21-9-40-15-46-21)33(57)52-28(4-22-10-41-16-47-22)34(58)53-29(5-23-11-42-17-48-23)35(59)54-30(36(60)61)6-24-12-43-18-49-24;3-2(4,5)1(6)7/h7-18,25-30H,1-6,37H2,(H,38,44)(H,39,45)(H,40,46)(H,41,47)(H,42,48)(H,43,49)(H,50,55)(H,51,56)(H,52,57)(H,53,58)(H,54,59)(H,60,61);(H,6,7)
InChIKeyMAXXJEOKEOXUTK-UHFFFAOYSA-N
XLogP-2.75
TPSA418.20 Ų
H-Bond Donors14
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500954.89
LogP ≤ 5-2.75
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1014

Analyze 2-[[2-[[2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[2-[[2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid;2,2,2-trifluoroacetic acid (CID 171324670) is 2-[[2-[[2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[2-[[2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[2-[[2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid;2,2,2-trifluoroacetic acid is NC(Cc1cnc[nH]1)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(Cc1cnc[nH]1)C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[2-[[2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is MAXXJEOKEOXUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N18O7.C2HF3O2/c37-25(1-19-7-38-13-44-19)31(55)50-26(2-20-8-39-14-45-20)32(56)51-27(3-21-9-40-15-46-21)33(57)52-28(4-22-10-41-16-47-22)34(58)53-29(5-23-11-42-17-48-23)35(59)54-30(36(60)61)6-24-12-43-18-49-24;3-2(4,5)1(6)7/h7-18,25-30H,1-6,37H2,(H,38,44)(H,39,45)(H,40,46)(H,41,47)(H,42,48)(H,43,49)(H,50,55)(H,51,56)(H,52,57)(H,53,58)(H,54,59)(H,60,61);(H,6,7).
What are the key properties of 2-[[2-[[2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid;2,2,2-trifluoroacetic acid?
2-[[2-[[2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 954.89 g/mol, XLogP of -2.75, 23 rotatable bonds, 14 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171324670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).