3-(3,5-dichlorophenyl)-3-[[2-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoyl]amino]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid

C26H27Cl2F3N4O6 — CID 131721694

IUPAC3-(3,5-dichlorophenyl)-3-[[2-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoyl]amino]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CC(NC(=O)CNC(=O)c1cccc(NC2=NCCCCC2)c1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C24H26Cl2N4O4.C2HF3O2/c25-17-9-16(10-18(26)12-17)20(13-23(32)33)30-22(31)14-28-24(34)15-5-4-6-19(11-15)29-21-7-2-1-3-8-27-21;3-2(4,5)1(6)7/h4-6,9-12,20H,1-3,7-8,13-14H2,(H,27,29)(H,28,34)(H,30,31)(H,32,33);(H,6,7)
InChIKeyAJPQQZDKWDDKPD-UHFFFAOYSA-N
MW619.42 g/mol
LogP5.07
Rot. Bonds8

About 3-(3,5-dichlorophenyl)-3-[[2-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoyl]amino]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid

3-(3,5-dichlorophenyl)-3-[[2-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoyl]amino]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 131721694) has the molecular formula C26H27Cl2F3N4O6 and a molecular weight of 619.42 g/mol. Its IUPAC name is 3-(3,5-dichlorophenyl)-3-[[2-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoyl]amino]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(3,5-dichlorophenyl)-3-[[2-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoyl]amino]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID131721694
Molecular FormulaC26H27Cl2F3N4O6
Molecular Weight619.42 g/mol
Exact Mass618.13
IUPAC Name3-(3,5-dichlorophenyl)-3-[[2-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoyl]amino]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CC(NC(=O)CNC(=O)c1cccc(NC2=NCCCCC2)c1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C24H26Cl2N4O4.C2HF3O2/c25-17-9-16(10-18(26)12-17)20(13-23(32)33)30-22(31)14-28-24(34)15-5-4-6-19(11-15)29-21-7-2-1-3-8-27-21;3-2(4,5)1(6)7/h4-6,9-12,20H,1-3,7-8,13-14H2,(H,27,29)(H,28,34)(H,30,31)(H,32,33);(H,6,7)
InChIKeyAJPQQZDKWDDKPD-UHFFFAOYSA-N
XLogP5.07
TPSA157.19 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.42
LogP ≤ 55.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 3-(3,5-dichlorophenyl)-3-[[2-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoyl]amino]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichlorophenyl)-3-[[2-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoyl]amino]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(3,5-dichlorophenyl)-3-[[2-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoyl]amino]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid (CID 131721694) is 3-(3,5-dichlorophenyl)-3-[[2-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoyl]amino]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(3,5-dichlorophenyl)-3-[[2-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoyl]amino]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(3,5-dichlorophenyl)-3-[[2-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoyl]amino]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)CC(NC(=O)CNC(=O)c1cccc(NC2=NCCCCC2)c1)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 3-(3,5-dichlorophenyl)-3-[[2-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoyl]amino]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is AJPQQZDKWDDKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2N4O4.C2HF3O2/c25-17-9-16(10-18(26)12-17)20(13-23(32)33)30-22(31)14-28-24(34)15-5-4-6-19(11-15)29-21-7-2-1-3-8-27-21;3-2(4,5)1(6)7/h4-6,9-12,20H,1-3,7-8,13-14H2,(H,27,29)(H,28,34)(H,30,31)(H,32,33);(H,6,7).
What are the key properties of 3-(3,5-dichlorophenyl)-3-[[2-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoyl]amino]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?
3-(3,5-dichlorophenyl)-3-[[2-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoyl]amino]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 619.42 g/mol, XLogP of 5.07, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dichlorophenyl)-3-[[2-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoyl]amino]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 131721694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).