(2R)-2-[(1S)-2-[6-(2-aminoethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoic acid;2,2,2-trifluoroacetic acid

C18H26F3N7O4 — CID 171929809

IUPAC(2R)-2-[(1S)-2-[6-(2-aminoethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)[C@H](C(=O)O)[C@H](Cc1ccc(NCCN)nc1)c1nn[nH]n1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N7O2.C2HF3O2/c1-16(2,3)13(15(24)25)11(14-20-22-23-21-14)8-10-4-5-12(19-9-10)18-7-6-17;3-2(4,5)1(6)7/h4-5,9,11,13H,6-8,17H2,1-3H3,(H,18,19)(H,24,25)(H,20,21,22,23);(H,6,7)/t11-,13-;/m0./s1
InChIKeyYXZNMGPCLFPVFT-JZKFLRDJSA-N
MW461.45 g/mol
LogP1.67
Rot. Bonds8

About (2R)-2-[(1S)-2-[6-(2-aminoethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoic acid;2,2,2-trifluoroacetic acid

(2R)-2-[(1S)-2-[6-(2-aminoethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 171929809) has the molecular formula C18H26F3N7O4 and a molecular weight of 461.45 g/mol. Its IUPAC name is (2R)-2-[(1S)-2-[6-(2-aminoethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2R)-2-[(1S)-2-[6-(2-aminoethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoic acid;2,2,2-trifluoroacetic acid
PubChem CID171929809
Molecular FormulaC18H26F3N7O4
Molecular Weight461.45 g/mol
Exact Mass461.20
IUPAC Name(2R)-2-[(1S)-2-[6-(2-aminoethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)[C@H](C(=O)O)[C@H](Cc1ccc(NCCN)nc1)c1nn[nH]n1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N7O2.C2HF3O2/c1-16(2,3)13(15(24)25)11(14-20-22-23-21-14)8-10-4-5-12(19-9-10)18-7-6-17;3-2(4,5)1(6)7/h4-5,9,11,13H,6-8,17H2,1-3H3,(H,18,19)(H,24,25)(H,20,21,22,23);(H,6,7)/t11-,13-;/m0./s1
InChIKeyYXZNMGPCLFPVFT-JZKFLRDJSA-N
XLogP1.67
TPSA180.00 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.45
LogP ≤ 51.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1S)-2-[6-(2-aminoethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (2R)-2-[(1S)-2-[6-(2-aminoethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoic acid;2,2,2-trifluoroacetic acid (CID 171929809) is (2R)-2-[(1S)-2-[6-(2-aminoethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2R)-2-[(1S)-2-[6-(2-aminoethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2R)-2-[(1S)-2-[6-(2-aminoethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoic acid;2,2,2-trifluoroacetic acid is CC(C)(C)[C@H](C(=O)O)[C@H](Cc1ccc(NCCN)nc1)c1nn[nH]n1.O=C(O)C(F)(F)F.
What is the InChIKey of (2R)-2-[(1S)-2-[6-(2-aminoethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is YXZNMGPCLFPVFT-JZKFLRDJSA-N. The full InChI is InChI=1S/C16H25N7O2.C2HF3O2/c1-16(2,3)13(15(24)25)11(14-20-22-23-21-14)8-10-4-5-12(19-9-10)18-7-6-17;3-2(4,5)1(6)7/h4-5,9,11,13H,6-8,17H2,1-3H3,(H,18,19)(H,24,25)(H,20,21,22,23);(H,6,7)/t11-,13-;/m0./s1.
What are the key properties of (2R)-2-[(1S)-2-[6-(2-aminoethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoic acid;2,2,2-trifluoroacetic acid?
(2R)-2-[(1S)-2-[6-(2-aminoethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 461.45 g/mol, XLogP of 1.67, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1S)-2-[6-(2-aminoethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171929809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).