N-[4-[2-[(8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-2-[[2-[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]amino]-2-oxoethyl]-methylamino]acetamide;2,2,2-trifluoroacetic acid

C43H58F3N5O4 — CID 162540536

About N-[4-[2-[(8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-2-[[2-[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]amino]-2-oxoethyl]-methylamino]acetamide;2,2,2-trifluoroacetic acid

N-[4-[2-[(8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-2-[[2-[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]amino]-2-oxoethyl]-methylamino]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 162540536) has the molecular formula C43H58F3N5O4 and a molecular weight of 765.96 g/mol. Its IUPAC name is N-[4-[2-[(8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-2-[[2-[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]amino]-2-oxoethyl]-methylamino]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[4-[2-[(8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-2-[[2-[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]amino]-2-oxoethyl]-methylamino]acetamide;2,2,2-trifluoroacetic acid
• PubChem CID: 162540536
• Molecular Formula: C43H58F3N5O4
• Molecular Weight: 765.96 g/mol
• Exact Mass: 765.44
• IUPAC Name: N-[4-[2-[(8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-2-[[2-[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]amino]-2-oxoethyl]-methylamino]acetamide;2,2,2-trifluoroacetic acid
• SMILES: CN(CC(=O)NC1CCC(CCN2C3CC[C@@H]2c2ccccc23)CC1)CC(=O)NC1CCC(CCN2[C@@H]3CC[C@H]2c2ccccc23)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C41H57N5O2.C2HF3O2/c1-44(26-40(47)42-30-14-10-28(11-15-30)22-24-45-36-18-19-37(45)33-7-3-2-6-32(33)36)27-41(48)43-31-16-12-29(13-17-31)23-25-46-38-20-21-39(46)35-9-5-4-8-34(35)38;3-2(4,5)1(6)7/h2-9,28-31,36-39H,10-27H2,1H3,(H,42,47)(H,43,48);(H,6,7)/t28?,29?,30?,31?,36-,37+,38-,39?;/m1./s1
• InChIKey: ULTKZXUQMBZPGB-VOHWGPIXSA-N
• XLogP: 7.47
• TPSA: 105.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.96
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-2-[[2-[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]amino]-2-oxoethyl]-methylamino]acetamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[4-[2-[(8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-2-[[2-[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]amino]-2-oxoethyl]-methylamino]acetamide;2,2,2-trifluoroacetic acid (CID 162540536) is N-[4-[2-[(8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-2-[[2-[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]amino]-2-oxoethyl]-methylamino]acetamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[4-[2-[(8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-2-[[2-[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]amino]-2-oxoethyl]-methylamino]acetamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[4-[2-[(8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-2-[[2-[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]amino]-2-oxoethyl]-methylamino]acetamide;2,2,2-trifluoroacetic acid is CN(CC(=O)NC1CCC(CCN2C3CC[C@@H]2c2ccccc23)CC1)CC(=O)NC1CCC(CCN2[C@@H]3CC[C@H]2c2ccccc23)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[4-[2-[(8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-2-[[2-[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]amino]-2-oxoethyl]-methylamino]acetamide;2,2,2-trifluoroacetic acid?

The InChIKey is ULTKZXUQMBZPGB-VOHWGPIXSA-N. The full InChI is InChI=1S/C41H57N5O2.C2HF3O2/c1-44(26-40(47)42-30-14-10-28(11-15-30)22-24-45-36-18-19-37(45)33-7-3-2-6-32(33)36)27-41(48)43-31-16-12-29(13-17-31)23-25-46-38-20-21-39(46)35-9-5-4-8-34(35)38;3-2(4,5)1(6)7/h2-9,28-31,36-39H,10-27H2,1H3,(H,42,47)(H,43,48);(H,6,7)/t28?,29?,30?,31?,36-,37+,38-,39?;/m1./s1.

What are the key properties of N-[4-[2-[(8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-2-[[2-[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]amino]-2-oxoethyl]-methylamino]acetamide;2,2,2-trifluoroacetic acid?

N-[4-[2-[(8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-2-[[2-[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]amino]-2-oxoethyl]-methylamino]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 765.96 g/mol, XLogP of 7.47, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[(8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-2-[[2-[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]amino]-2-oxoethyl]-methylamino]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162540536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).