(2R,4S)-4-benzyl-N-[(2S)-1-(5,6-dihydro-4H-thieno[2,3-c]pyrrol-2-ylmethylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

C26H30F6N4O6S — CID 175784791

IUPAC(2R,4S)-4-benzyl-N-[(2S)-1-(5,6-dihydro-4H-thieno[2,3-c]pyrrol-2-ylmethylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESC[C@H](NC(=O)[C@H]1C[C@H](Cc2ccccc2)CN1)C(=O)NCc1cc2c(s1)CNC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H28N4O2S.2C2HF3O2/c1-14(21(27)25-12-18-9-17-11-23-13-20(17)29-18)26-22(28)19-8-16(10-24-19)7-15-5-3-2-4-6-15;2*3-2(4,5)1(6)7/h2-6,9,14,16,19,23-24H,7-8,10-13H2,1H3,(H,25,27)(H,26,28);2*(H,6,7)/t14-,16-,19+;;/m0../s1
InChIKeyPEMALRGARCKQRS-XNASFGSVSA-N
MW640.60 g/mol
LogP2.96
Rot. Bonds7

About (2R,4S)-4-benzyl-N-[(2S)-1-(5,6-dihydro-4H-thieno[2,3-c]pyrrol-2-ylmethylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

(2R,4S)-4-benzyl-N-[(2S)-1-(5,6-dihydro-4H-thieno[2,3-c]pyrrol-2-ylmethylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 175784791) has the molecular formula C26H30F6N4O6S and a molecular weight of 640.60 g/mol. Its IUPAC name is (2R,4S)-4-benzyl-N-[(2S)-1-(5,6-dihydro-4H-thieno[2,3-c]pyrrol-2-ylmethylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(2R,4S)-4-benzyl-N-[(2S)-1-(5,6-dihydro-4H-thieno[2,3-c]pyrrol-2-ylmethylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID175784791
Molecular FormulaC26H30F6N4O6S
Molecular Weight640.60 g/mol
Exact Mass640.18
IUPAC Name(2R,4S)-4-benzyl-N-[(2S)-1-(5,6-dihydro-4H-thieno[2,3-c]pyrrol-2-ylmethylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESC[C@H](NC(=O)[C@H]1C[C@H](Cc2ccccc2)CN1)C(=O)NCc1cc2c(s1)CNC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H28N4O2S.2C2HF3O2/c1-14(21(27)25-12-18-9-17-11-23-13-20(17)29-18)26-22(28)19-8-16(10-24-19)7-15-5-3-2-4-6-15;2*3-2(4,5)1(6)7/h2-6,9,14,16,19,23-24H,7-8,10-13H2,1H3,(H,25,27)(H,26,28);2*(H,6,7)/t14-,16-,19+;;/m0../s1
InChIKeyPEMALRGARCKQRS-XNASFGSVSA-N
XLogP2.96
TPSA156.86 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.60
LogP ≤ 52.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (2R,4S)-4-benzyl-N-[(2S)-1-(5,6-dihydro-4H-thieno[2,3-c]pyrrol-2-ylmethylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-benzyl-N-[(2S)-1-(5,6-dihydro-4H-thieno[2,3-c]pyrrol-2-ylmethylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (2R,4S)-4-benzyl-N-[(2S)-1-(5,6-dihydro-4H-thieno[2,3-c]pyrrol-2-ylmethylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 175784791) is (2R,4S)-4-benzyl-N-[(2S)-1-(5,6-dihydro-4H-thieno[2,3-c]pyrrol-2-ylmethylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (2R,4S)-4-benzyl-N-[(2S)-1-(5,6-dihydro-4H-thieno[2,3-c]pyrrol-2-ylmethylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (2R,4S)-4-benzyl-N-[(2S)-1-(5,6-dihydro-4H-thieno[2,3-c]pyrrol-2-ylmethylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is C[C@H](NC(=O)[C@H]1C[C@H](Cc2ccccc2)CN1)C(=O)NCc1cc2c(s1)CNC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (2R,4S)-4-benzyl-N-[(2S)-1-(5,6-dihydro-4H-thieno[2,3-c]pyrrol-2-ylmethylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is PEMALRGARCKQRS-XNASFGSVSA-N. The full InChI is InChI=1S/C22H28N4O2S.2C2HF3O2/c1-14(21(27)25-12-18-9-17-11-23-13-20(17)29-18)26-22(28)19-8-16(10-24-19)7-15-5-3-2-4-6-15;2*3-2(4,5)1(6)7/h2-6,9,14,16,19,23-24H,7-8,10-13H2,1H3,(H,25,27)(H,26,28);2*(H,6,7)/t14-,16-,19+;;/m0../s1.
What are the key properties of (2R,4S)-4-benzyl-N-[(2S)-1-(5,6-dihydro-4H-thieno[2,3-c]pyrrol-2-ylmethylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
(2R,4S)-4-benzyl-N-[(2S)-1-(5,6-dihydro-4H-thieno[2,3-c]pyrrol-2-ylmethylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 640.60 g/mol, XLogP of 2.96, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-benzyl-N-[(2S)-1-(5,6-dihydro-4H-thieno[2,3-c]pyrrol-2-ylmethylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 175784791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).