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

C28H39F3N4O3 — CID 25231866

IUPAC(1S,3S,5S)-2-[(2S)-2-[8-(1-adamantylmethyl)-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)N2CC12CC3CC(CC(C3)C1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C26H38N4O.C2HF3O2/c27-13-22-6-18-9-23(18)30(22)25(31)24(28)19-7-20-1-2-21(8-19)29(20)14-26-10-15-3-16(11-26)5-17(4-15)12-26;3-2(4,5)1(6)7/h15-24H,1-12,14,28H2;(H,6,7)/t15?,16?,17?,18-,19?,20?,21?,22+,23+,24+,26?;/m1./s1
InChIKeyNXTIEMZEMLMVKS-HCHYAYBRSA-N
MW536.64 g/mol
LogP3.92
Rot. Bonds4

About (1S,3S,5S)-2-[(2S)-2-[8-(1-adamantylmethyl)-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-(1-adamantylmethyl)-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 25231866) has the molecular formula C28H39F3N4O3 and a molecular weight of 536.64 g/mol. Its IUPAC name is (1S,3S,5S)-2-[(2S)-2-[8-(1-adamantylmethyl)-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-(1-adamantylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-aminoacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID25231866
Molecular FormulaC28H39F3N4O3
Molecular Weight536.64 g/mol
Exact Mass536.30
IUPAC Name(1S,3S,5S)-2-[(2S)-2-[8-(1-adamantylmethyl)-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)N2CC12CC3CC(CC(C3)C1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C26H38N4O.C2HF3O2/c27-13-22-6-18-9-23(18)30(22)25(31)24(28)19-7-20-1-2-21(8-19)29(20)14-26-10-15-3-16(11-26)5-17(4-15)12-26;3-2(4,5)1(6)7/h15-24H,1-12,14,28H2;(H,6,7)/t15?,16?,17?,18-,19?,20?,21?,22+,23+,24+,26?;/m1./s1
InChIKeyNXTIEMZEMLMVKS-HCHYAYBRSA-N
XLogP3.92
TPSA110.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.64
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,3S,5S)-2-[(2S)-2-[8-(1-adamantylmethyl)-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-(1-adamantylmethyl)-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-(1-adamantylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-aminoacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid (CID 25231866) is (1S,3S,5S)-2-[(2S)-2-[8-(1-adamantylmethyl)-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-(1-adamantylmethyl)-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-(1-adamantylmethyl)-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)N2CC12CC3CC(CC(C3)C1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of (1S,3S,5S)-2-[(2S)-2-[8-(1-adamantylmethyl)-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 NXTIEMZEMLMVKS-HCHYAYBRSA-N. The full InChI is InChI=1S/C26H38N4O.C2HF3O2/c27-13-22-6-18-9-23(18)30(22)25(31)24(28)19-7-20-1-2-21(8-19)29(20)14-26-10-15-3-16(11-26)5-17(4-15)12-26;3-2(4,5)1(6)7/h15-24H,1-12,14,28H2;(H,6,7)/t15?,16?,17?,18-,19?,20?,21?,22+,23+,24+,26?;/m1./s1.
What are the key properties of (1S,3S,5S)-2-[(2S)-2-[8-(1-adamantylmethyl)-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-(1-adamantylmethyl)-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 536.64 g/mol, XLogP of 3.92, 4 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-(1-adamantylmethyl)-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 25231866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).