[(2S)-1-[(2S)-2-aminobutanoyl]-2,3-dihydro-1H-benzo[e]indol-2-yl] N-(2,2,2-trifluoroethyl)carbamate;2,2,2-trifluoroacetic acid

C21H21F6N3O5 — CID 87856004

IUPAC[(2S)-1-[(2S)-2-aminobutanoyl]-2,3-dihydro-1H-benzo[e]indol-2-yl] N-(2,2,2-trifluoroethyl)carbamate;2,2,2-trifluoroacetic acid
SMILESCC[C@H](N)C(=O)C1c2c(ccc3ccccc23)N[C@H]1OC(=O)NCC(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H20F3N3O3.C2HF3O2/c1-2-12(23)16(26)15-14-11-6-4-3-5-10(11)7-8-13(14)25-17(15)28-18(27)24-9-19(20,21)22;3-2(4,5)1(6)7/h3-8,12,15,17,25H,2,9,23H2,1H3,(H,24,27);(H,6,7)/t12-,15?,17-;/m0./s1
InChIKeyXYQRTTPQRRVIGO-GFUUQXOBSA-N
MW509.40 g/mol
LogP3.90
Rot. Bonds5

About [(2S)-1-[(2S)-2-aminobutanoyl]-2,3-dihydro-1H-benzo[e]indol-2-yl] N-(2,2,2-trifluoroethyl)carbamate;2,2,2-trifluoroacetic acid

[(2S)-1-[(2S)-2-aminobutanoyl]-2,3-dihydro-1H-benzo[e]indol-2-yl] N-(2,2,2-trifluoroethyl)carbamate;2,2,2-trifluoroacetic acid (PubChem CID 87856004) has the molecular formula C21H21F6N3O5 and a molecular weight of 509.40 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-aminobutanoyl]-2,3-dihydro-1H-benzo[e]indol-2-yl] N-(2,2,2-trifluoroethyl)carbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(2S)-1-[(2S)-2-aminobutanoyl]-2,3-dihydro-1H-benzo[e]indol-2-yl] N-(2,2,2-trifluoroethyl)carbamate;2,2,2-trifluoroacetic acid
PubChem CID87856004
Molecular FormulaC21H21F6N3O5
Molecular Weight509.40 g/mol
Exact Mass509.14
IUPAC Name[(2S)-1-[(2S)-2-aminobutanoyl]-2,3-dihydro-1H-benzo[e]indol-2-yl] N-(2,2,2-trifluoroethyl)carbamate;2,2,2-trifluoroacetic acid
SMILESCC[C@H](N)C(=O)C1c2c(ccc3ccccc23)N[C@H]1OC(=O)NCC(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H20F3N3O3.C2HF3O2/c1-2-12(23)16(26)15-14-11-6-4-3-5-10(11)7-8-13(14)25-17(15)28-18(27)24-9-19(20,21)22;3-2(4,5)1(6)7/h3-8,12,15,17,25H,2,9,23H2,1H3,(H,24,27);(H,6,7)/t12-,15?,17-;/m0./s1
InChIKeyXYQRTTPQRRVIGO-GFUUQXOBSA-N
XLogP3.90
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.40
LogP ≤ 53.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-2-aminobutanoyl]-2,3-dihydro-1H-benzo[e]indol-2-yl] N-(2,2,2-trifluoroethyl)carbamate;2,2,2-trifluoroacetic acid?
The IUPAC name of [(2S)-1-[(2S)-2-aminobutanoyl]-2,3-dihydro-1H-benzo[e]indol-2-yl] N-(2,2,2-trifluoroethyl)carbamate;2,2,2-trifluoroacetic acid (CID 87856004) is [(2S)-1-[(2S)-2-aminobutanoyl]-2,3-dihydro-1H-benzo[e]indol-2-yl] N-(2,2,2-trifluoroethyl)carbamate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(2S)-1-[(2S)-2-aminobutanoyl]-2,3-dihydro-1H-benzo[e]indol-2-yl] N-(2,2,2-trifluoroethyl)carbamate;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(2S)-1-[(2S)-2-aminobutanoyl]-2,3-dihydro-1H-benzo[e]indol-2-yl] N-(2,2,2-trifluoroethyl)carbamate;2,2,2-trifluoroacetic acid is CC[C@H](N)C(=O)C1c2c(ccc3ccccc23)N[C@H]1OC(=O)NCC(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of [(2S)-1-[(2S)-2-aminobutanoyl]-2,3-dihydro-1H-benzo[e]indol-2-yl] N-(2,2,2-trifluoroethyl)carbamate;2,2,2-trifluoroacetic acid?
The InChIKey is XYQRTTPQRRVIGO-GFUUQXOBSA-N. The full InChI is InChI=1S/C19H20F3N3O3.C2HF3O2/c1-2-12(23)16(26)15-14-11-6-4-3-5-10(11)7-8-13(14)25-17(15)28-18(27)24-9-19(20,21)22;3-2(4,5)1(6)7/h3-8,12,15,17,25H,2,9,23H2,1H3,(H,24,27);(H,6,7)/t12-,15?,17-;/m0./s1.
What are the key properties of [(2S)-1-[(2S)-2-aminobutanoyl]-2,3-dihydro-1H-benzo[e]indol-2-yl] N-(2,2,2-trifluoroethyl)carbamate;2,2,2-trifluoroacetic acid?
[(2S)-1-[(2S)-2-aminobutanoyl]-2,3-dihydro-1H-benzo[e]indol-2-yl] N-(2,2,2-trifluoroethyl)carbamate;2,2,2-trifluoroacetic acid has a molecular weight of 509.40 g/mol, XLogP of 3.90, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2S)-2-aminobutanoyl]-2,3-dihydro-1H-benzo[e]indol-2-yl] N-(2,2,2-trifluoroethyl)carbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87856004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).