(1S,3S,5S)-2-[(2S)-2-[8-(adamantane-1-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-aminoacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid

C28H37F3N4O4 — CID 25231692

IUPAC(1S,3S,5S)-2-[(2S)-2-[8-(adamantane-1-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-aminoacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C1CC2CCC(C1)N2C(=O)C12CC3CC(CC(C3)C1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C26H36N4O2.C2HF3O2/c27-13-21-6-17-9-22(17)30(21)24(31)23(28)18-7-19-1-2-20(8-18)29(19)25(32)26-10-14-3-15(11-26)5-16(4-14)12-26;3-2(4,5)1(6)7/h14-23H,1-12,28H2;(H,6,7)/t14?,15?,16?,17-,18?,19?,20?,21+,22+,23+,26?;/m1./s1
InChIKeyCQZQGFTXIURGPL-RAIPTICDSA-N
MW550.62 g/mol
LogP3.45
Rot. Bonds3

About (1S,3S,5S)-2-[(2S)-2-[8-(adamantane-1-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-aminoacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid

(1S,3S,5S)-2-[(2S)-2-[8-(adamantane-1-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-aminoacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 25231692) has the molecular formula C28H37F3N4O4 and a molecular weight of 550.62 g/mol. Its IUPAC name is (1S,3S,5S)-2-[(2S)-2-[8-(adamantane-1-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-aminoacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1S,3S,5S)-2-[(2S)-2-[8-(adamantane-1-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-aminoacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID25231692
Molecular FormulaC28H37F3N4O4
Molecular Weight550.62 g/mol
Exact Mass550.28
IUPAC Name(1S,3S,5S)-2-[(2S)-2-[8-(adamantane-1-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-aminoacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C1CC2CCC(C1)N2C(=O)C12CC3CC(CC(C3)C1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C26H36N4O2.C2HF3O2/c27-13-21-6-17-9-22(17)30(21)24(31)23(28)18-7-19-1-2-20(8-18)29(19)25(32)26-10-14-3-15(11-26)5-16(4-14)12-26;3-2(4,5)1(6)7/h14-23H,1-12,28H2;(H,6,7)/t14?,15?,16?,17-,18?,19?,20?,21+,22+,23+,26?;/m1./s1
InChIKeyCQZQGFTXIURGPL-RAIPTICDSA-N
XLogP3.45
TPSA127.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.62
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,3S,5S)-2-[(2S)-2-[8-(adamantane-1-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-aminoacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,5S)-2-[(2S)-2-[8-(adamantane-1-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-aminoacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of (1S,3S,5S)-2-[(2S)-2-[8-(adamantane-1-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-aminoacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid (CID 25231692) is (1S,3S,5S)-2-[(2S)-2-[8-(adamantane-1-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-aminoacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1S,3S,5S)-2-[(2S)-2-[8-(adamantane-1-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-aminoacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1S,3S,5S)-2-[(2S)-2-[8-(adamantane-1-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-aminoacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid is N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C1CC2CCC(C1)N2C(=O)C12CC3CC(CC(C3)C1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of (1S,3S,5S)-2-[(2S)-2-[8-(adamantane-1-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-aminoacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is CQZQGFTXIURGPL-RAIPTICDSA-N. The full InChI is InChI=1S/C26H36N4O2.C2HF3O2/c27-13-21-6-17-9-22(17)30(21)24(31)23(28)18-7-19-1-2-20(8-18)29(19)25(32)26-10-14-3-15(11-26)5-16(4-14)12-26;3-2(4,5)1(6)7/h14-23H,1-12,28H2;(H,6,7)/t14?,15?,16?,17-,18?,19?,20?,21+,22+,23+,26?;/m1./s1.
What are the key properties of (1S,3S,5S)-2-[(2S)-2-[8-(adamantane-1-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-aminoacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid?
(1S,3S,5S)-2-[(2S)-2-[8-(adamantane-1-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-aminoacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 550.62 g/mol, XLogP of 3.45, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5S)-2-[(2S)-2-[8-(adamantane-1-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-aminoacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 25231692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).