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

C27H37F3N4O4 — CID 25233111

IUPAC(2S)-1-[(2S)-2-[8-(adamantane-1-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-aminoacetyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H](N)C1CC2CCC(C1)N2C(=O)C12CC3CC(CC(C3)C1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C25H36N4O2.C2HF3O2/c26-14-21-2-1-5-28(21)23(30)22(27)18-9-19-3-4-20(10-18)29(19)24(31)25-11-15-6-16(12-25)8-17(7-15)13-25;3-2(4,5)1(6)7/h15-22H,1-13,27H2;(H,6,7)/t15?,16?,17?,18?,19?,20?,21-,22-,25?;/m0./s1
InChIKeyAMGCBHIBNHTSSE-VPNRSEQTSA-N
MW538.61 g/mol
LogP3.45
Rot. Bonds3

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

(2S)-1-[(2S)-2-[8-(adamantane-1-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-aminoacetyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 25233111) has the molecular formula C27H37F3N4O4 and a molecular weight of 538.61 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[8-(adamantane-1-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-aminoacetyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[8-(adamantane-1-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-aminoacetyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID25233111
Molecular FormulaC27H37F3N4O4
Molecular Weight538.61 g/mol
Exact Mass538.28
IUPAC Name(2S)-1-[(2S)-2-[8-(adamantane-1-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-aminoacetyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H](N)C1CC2CCC(C1)N2C(=O)C12CC3CC(CC(C3)C1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C25H36N4O2.C2HF3O2/c26-14-21-2-1-5-28(21)23(30)22(27)18-9-19-3-4-20(10-18)29(19)24(31)25-11-15-6-16(12-25)8-17(7-15)13-25;3-2(4,5)1(6)7/h15-22H,1-13,27H2;(H,6,7)/t15?,16?,17?,18?,19?,20?,21-,22-,25?;/m0./s1
InChIKeyAMGCBHIBNHTSSE-VPNRSEQTSA-N
XLogP3.45
TPSA127.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.61
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[8-(adamantane-1-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-aminoacetyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-1-[(2S)-2-[8-(adamantane-1-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-aminoacetyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid (CID 25233111) is (2S)-1-[(2S)-2-[8-(adamantane-1-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-aminoacetyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-[8-(adamantane-1-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-aminoacetyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-1-[(2S)-2-[8-(adamantane-1-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-aminoacetyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid is N#C[C@@H]1CCCN1C(=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 (2S)-1-[(2S)-2-[8-(adamantane-1-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-aminoacetyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is AMGCBHIBNHTSSE-VPNRSEQTSA-N. The full InChI is InChI=1S/C25H36N4O2.C2HF3O2/c26-14-21-2-1-5-28(21)23(30)22(27)18-9-19-3-4-20(10-18)29(19)24(31)25-11-15-6-16(12-25)8-17(7-15)13-25;3-2(4,5)1(6)7/h15-22H,1-13,27H2;(H,6,7)/t15?,16?,17?,18?,19?,20?,21-,22-,25?;/m0./s1.
What are the key properties of (2S)-1-[(2S)-2-[8-(adamantane-1-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-aminoacetyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid?
(2S)-1-[(2S)-2-[8-(adamantane-1-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-aminoacetyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 538.61 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 (2S)-1-[(2S)-2-[8-(adamantane-1-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-aminoacetyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 25233111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).