N-[(2S)-1-[[(3S)-1-[[4-iodo-3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid

C34H42F3IN4O5S — CID 44534511

IUPACN-[(2S)-1-[[(3S)-1-[[4-iodo-3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-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(I)c(OCCN3CCCC3)c2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C32H41IN4O3S.C2HF3O2/c1-22(2)17-27(35-32(39)30-19-24-7-3-4-8-29(24)41-30)31(38)34-25-11-14-37(21-25)20-23-9-10-26(33)28(18-23)40-16-15-36-12-5-6-13-36;3-2(4,5)1(6)7/h3-4,7-10,18-19,22,25,27H,5-6,11-17,20-21H2,1-2H3,(H,34,38)(H,35,39);(H,6,7)/t25-,27-;/m0./s1
InChIKeyFACKLEFZPHIFAJ-IFYQUOOLSA-N
MW802.70 g/mol
LogP6.15
Rot. Bonds12

About N-[(2S)-1-[[(3S)-1-[[4-iodo-3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid

N-[(2S)-1-[[(3S)-1-[[4-iodo-3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44534511) has the molecular formula C34H42F3IN4O5S and a molecular weight of 802.70 g/mol. Its IUPAC name is N-[(2S)-1-[[(3S)-1-[[4-iodo-3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(2S)-1-[[(3S)-1-[[4-iodo-3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID44534511
Molecular FormulaC34H42F3IN4O5S
Molecular Weight802.70 g/mol
Exact Mass802.19
IUPAC NameN-[(2S)-1-[[(3S)-1-[[4-iodo-3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-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(I)c(OCCN3CCCC3)c2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C32H41IN4O3S.C2HF3O2/c1-22(2)17-27(35-32(39)30-19-24-7-3-4-8-29(24)41-30)31(38)34-25-11-14-37(21-25)20-23-9-10-26(33)28(18-23)40-16-15-36-12-5-6-13-36;3-2(4,5)1(6)7/h3-4,7-10,18-19,22,25,27H,5-6,11-17,20-21H2,1-2H3,(H,34,38)(H,35,39);(H,6,7)/t25-,27-;/m0./s1
InChIKeyFACKLEFZPHIFAJ-IFYQUOOLSA-N
XLogP6.15
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.70
LogP ≤ 56.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(3S)-1-[[4-iodo-3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(2S)-1-[[(3S)-1-[[4-iodo-3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid (CID 44534511) is N-[(2S)-1-[[(3S)-1-[[4-iodo-3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(2S)-1-[[(3S)-1-[[4-iodo-3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(2S)-1-[[(3S)-1-[[4-iodo-3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-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(I)c(OCCN3CCCC3)c2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(2S)-1-[[(3S)-1-[[4-iodo-3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is FACKLEFZPHIFAJ-IFYQUOOLSA-N. The full InChI is InChI=1S/C32H41IN4O3S.C2HF3O2/c1-22(2)17-27(35-32(39)30-19-24-7-3-4-8-29(24)41-30)31(38)34-25-11-14-37(21-25)20-23-9-10-26(33)28(18-23)40-16-15-36-12-5-6-13-36;3-2(4,5)1(6)7/h3-4,7-10,18-19,22,25,27H,5-6,11-17,20-21H2,1-2H3,(H,34,38)(H,35,39);(H,6,7)/t25-,27-;/m0./s1.
What are the key properties of N-[(2S)-1-[[(3S)-1-[[4-iodo-3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
N-[(2S)-1-[[(3S)-1-[[4-iodo-3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 802.70 g/mol, XLogP of 6.15, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(3S)-1-[[4-iodo-3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44534511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).