N-[(2S)-4-methyl-1-oxo-1-[[(3S)-1-[[4-(2-piperazin-1-ylethoxy)naphthalen-1-yl]methyl]pyrrolidin-3-yl]amino]pentan-2-yl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid

C38H46F3N5O5S — CID 44534515

IUPACN-[(2S)-4-methyl-1-oxo-1-[[(3S)-1-[[4-(2-piperazin-1-ylethoxy)naphthalen-1-yl]methyl]pyrrolidin-3-yl]amino]pentan-2-yl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)N[C@H]1CCN(Cc2ccc(OCCN3CCNCC3)c3ccccc23)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C36H45N5O3S.C2HF3O2/c1-25(2)21-31(39-36(43)34-22-26-7-3-6-10-33(26)45-34)35(42)38-28-13-16-41(24-28)23-27-11-12-32(30-9-5-4-8-29(27)30)44-20-19-40-17-14-37-15-18-40;3-2(4,5)1(6)7/h3-12,22,25,28,31,37H,13-21,23-24H2,1-2H3,(H,38,42)(H,39,43);(H,6,7)/t28-,31-;/m0./s1
InChIKeyNLJDDUVZSKEZPX-PYSDPKQUSA-N
MW741.88 g/mol
LogP5.51
Rot. Bonds12

About N-[(2S)-4-methyl-1-oxo-1-[[(3S)-1-[[4-(2-piperazin-1-ylethoxy)naphthalen-1-yl]methyl]pyrrolidin-3-yl]amino]pentan-2-yl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid

N-[(2S)-4-methyl-1-oxo-1-[[(3S)-1-[[4-(2-piperazin-1-ylethoxy)naphthalen-1-yl]methyl]pyrrolidin-3-yl]amino]pentan-2-yl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44534515) has the molecular formula C38H46F3N5O5S and a molecular weight of 741.88 g/mol. Its IUPAC name is N-[(2S)-4-methyl-1-oxo-1-[[(3S)-1-[[4-(2-piperazin-1-ylethoxy)naphthalen-1-yl]methyl]pyrrolidin-3-yl]amino]pentan-2-yl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(2S)-4-methyl-1-oxo-1-[[(3S)-1-[[4-(2-piperazin-1-ylethoxy)naphthalen-1-yl]methyl]pyrrolidin-3-yl]amino]pentan-2-yl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID44534515
Molecular FormulaC38H46F3N5O5S
Molecular Weight741.88 g/mol
Exact Mass741.32
IUPAC NameN-[(2S)-4-methyl-1-oxo-1-[[(3S)-1-[[4-(2-piperazin-1-ylethoxy)naphthalen-1-yl]methyl]pyrrolidin-3-yl]amino]pentan-2-yl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)N[C@H]1CCN(Cc2ccc(OCCN3CCNCC3)c3ccccc23)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C36H45N5O3S.C2HF3O2/c1-25(2)21-31(39-36(43)34-22-26-7-3-6-10-33(26)45-34)35(42)38-28-13-16-41(24-28)23-27-11-12-32(30-9-5-4-8-29(27)30)44-20-19-40-17-14-37-15-18-40;3-2(4,5)1(6)7/h3-12,22,25,28,31,37H,13-21,23-24H2,1-2H3,(H,38,42)(H,39,43);(H,6,7)/t28-,31-;/m0./s1
InChIKeyNLJDDUVZSKEZPX-PYSDPKQUSA-N
XLogP5.51
TPSA123.24 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.88
LogP ≤ 55.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-methyl-1-oxo-1-[[(3S)-1-[[4-(2-piperazin-1-ylethoxy)naphthalen-1-yl]methyl]pyrrolidin-3-yl]amino]pentan-2-yl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(2S)-4-methyl-1-oxo-1-[[(3S)-1-[[4-(2-piperazin-1-ylethoxy)naphthalen-1-yl]methyl]pyrrolidin-3-yl]amino]pentan-2-yl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid (CID 44534515) is N-[(2S)-4-methyl-1-oxo-1-[[(3S)-1-[[4-(2-piperazin-1-ylethoxy)naphthalen-1-yl]methyl]pyrrolidin-3-yl]amino]pentan-2-yl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(2S)-4-methyl-1-oxo-1-[[(3S)-1-[[4-(2-piperazin-1-ylethoxy)naphthalen-1-yl]methyl]pyrrolidin-3-yl]amino]pentan-2-yl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(2S)-4-methyl-1-oxo-1-[[(3S)-1-[[4-(2-piperazin-1-ylethoxy)naphthalen-1-yl]methyl]pyrrolidin-3-yl]amino]pentan-2-yl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid is CC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)N[C@H]1CCN(Cc2ccc(OCCN3CCNCC3)c3ccccc23)C1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(2S)-4-methyl-1-oxo-1-[[(3S)-1-[[4-(2-piperazin-1-ylethoxy)naphthalen-1-yl]methyl]pyrrolidin-3-yl]amino]pentan-2-yl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is NLJDDUVZSKEZPX-PYSDPKQUSA-N. The full InChI is InChI=1S/C36H45N5O3S.C2HF3O2/c1-25(2)21-31(39-36(43)34-22-26-7-3-6-10-33(26)45-34)35(42)38-28-13-16-41(24-28)23-27-11-12-32(30-9-5-4-8-29(27)30)44-20-19-40-17-14-37-15-18-40;3-2(4,5)1(6)7/h3-12,22,25,28,31,37H,13-21,23-24H2,1-2H3,(H,38,42)(H,39,43);(H,6,7)/t28-,31-;/m0./s1.
What are the key properties of N-[(2S)-4-methyl-1-oxo-1-[[(3S)-1-[[4-(2-piperazin-1-ylethoxy)naphthalen-1-yl]methyl]pyrrolidin-3-yl]amino]pentan-2-yl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
N-[(2S)-4-methyl-1-oxo-1-[[(3S)-1-[[4-(2-piperazin-1-ylethoxy)naphthalen-1-yl]methyl]pyrrolidin-3-yl]amino]pentan-2-yl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 741.88 g/mol, XLogP of 5.51, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-methyl-1-oxo-1-[[(3S)-1-[[4-(2-piperazin-1-ylethoxy)naphthalen-1-yl]methyl]pyrrolidin-3-yl]amino]pentan-2-yl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44534515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).