3-[[4-[[(1R,2S)-2-[(E)-4-methoxy-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]-2,2-dimethylpropanoic acid;bis(2,2,2-trifluoroacetic acid)

C29H40F6N2O7 — CID 122641215

IUPAC3-[[4-[[(1R,2S)-2-[(E)-4-methoxy-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]-2,2-dimethylpropanoic acid;bis(2,2,2-trifluoroacetic acid)
SMILESCOCC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CCC(NCC(C)(C)C(=O)O)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C25H38N2O3.2C2HF3O2/c1-25(2,24(28)29)17-26-20-9-11-21(12-10-20)27-23-16-22(23)19(13-14-30-3)15-18-7-5-4-6-8-18;2*3-2(4,5)1(6)7/h4-8,15,20-23,26-27H,9-14,16-17H2,1-3H3,(H,28,29);2*(H,6,7)/b19-15+;;/t20?,21?,22-,23+;;/m0../s1
InChIKeyHQQSLGTUGCZBGJ-YLOQXPLOSA-N
MW642.63 g/mol
LogP5.36
Rot. Bonds11

About 3-[[4-[[(1R,2S)-2-[(E)-4-methoxy-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]-2,2-dimethylpropanoic acid;bis(2,2,2-trifluoroacetic acid)

3-[[4-[[(1R,2S)-2-[(E)-4-methoxy-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]-2,2-dimethylpropanoic acid;bis(2,2,2-trifluoroacetic acid) (PubChem CID 122641215) has the molecular formula C29H40F6N2O7 and a molecular weight of 642.63 g/mol. Its IUPAC name is 3-[[4-[[(1R,2S)-2-[(E)-4-methoxy-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]-2,2-dimethylpropanoic acid;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-[[4-[[(1R,2S)-2-[(E)-4-methoxy-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]-2,2-dimethylpropanoic acid;bis(2,2,2-trifluoroacetic acid)
PubChem CID122641215
Molecular FormulaC29H40F6N2O7
Molecular Weight642.63 g/mol
Exact Mass642.27
IUPAC Name3-[[4-[[(1R,2S)-2-[(E)-4-methoxy-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]-2,2-dimethylpropanoic acid;bis(2,2,2-trifluoroacetic acid)
SMILESCOCC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CCC(NCC(C)(C)C(=O)O)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C25H38N2O3.2C2HF3O2/c1-25(2,24(28)29)17-26-20-9-11-21(12-10-20)27-23-16-22(23)19(13-14-30-3)15-18-7-5-4-6-8-18;2*3-2(4,5)1(6)7/h4-8,15,20-23,26-27H,9-14,16-17H2,1-3H3,(H,28,29);2*(H,6,7)/b19-15+;;/t20?,21?,22-,23+;;/m0../s1
InChIKeyHQQSLGTUGCZBGJ-YLOQXPLOSA-N
XLogP5.36
TPSA145.19 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.63
LogP ≤ 55.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 3-[[4-[[(1R,2S)-2-[(E)-4-methoxy-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]-2,2-dimethylpropanoic acid;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[(1R,2S)-2-[(E)-4-methoxy-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]-2,2-dimethylpropanoic acid;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3-[[4-[[(1R,2S)-2-[(E)-4-methoxy-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]-2,2-dimethylpropanoic acid;bis(2,2,2-trifluoroacetic acid) (CID 122641215) is 3-[[4-[[(1R,2S)-2-[(E)-4-methoxy-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]-2,2-dimethylpropanoic acid;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3-[[4-[[(1R,2S)-2-[(E)-4-methoxy-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]-2,2-dimethylpropanoic acid;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-[[4-[[(1R,2S)-2-[(E)-4-methoxy-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]-2,2-dimethylpropanoic acid;bis(2,2,2-trifluoroacetic acid) is COCC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CCC(NCC(C)(C)C(=O)O)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[[4-[[(1R,2S)-2-[(E)-4-methoxy-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]-2,2-dimethylpropanoic acid;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is HQQSLGTUGCZBGJ-YLOQXPLOSA-N. The full InChI is InChI=1S/C25H38N2O3.2C2HF3O2/c1-25(2,24(28)29)17-26-20-9-11-21(12-10-20)27-23-16-22(23)19(13-14-30-3)15-18-7-5-4-6-8-18;2*3-2(4,5)1(6)7/h4-8,15,20-23,26-27H,9-14,16-17H2,1-3H3,(H,28,29);2*(H,6,7)/b19-15+;;/t20?,21?,22-,23+;;/m0../s1.
What are the key properties of 3-[[4-[[(1R,2S)-2-[(E)-4-methoxy-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]-2,2-dimethylpropanoic acid;bis(2,2,2-trifluoroacetic acid)?
3-[[4-[[(1R,2S)-2-[(E)-4-methoxy-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]-2,2-dimethylpropanoic acid;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 642.63 g/mol, XLogP of 5.36, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[(1R,2S)-2-[(E)-4-methoxy-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]-2,2-dimethylpropanoic acid;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 122641215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).