(2S)-1-[(2S)-2-amino-4-(4-benzoylpiperazin-1-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile;6-[4-[(3S)-3-amino-4-[(2S)-2-cyanopyrrolidin-1-yl]-4-oxobutanoyl]piperazin-1-yl]pyridine-3-carbonitrile;(2S)-1-[(2S)-2-amino-4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile;(2S)-1-[(2S)-2-amino-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile;tetrakis(2,2,2-trifluoroacetic acid)

C85H100F12N20O19 — CID 162063155

IUPAC(2S)-1-[(2S)-2-amino-4-(4-benzoylpiperazin-1-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile;6-[4-[(3S)-3-amino-4-[(2S)-2-cyanopyrrolidin-1-yl]-4-oxobutanoyl]piperazin-1-yl]pyridine-3-carbonitrile;(2S)-1-[(2S)-2-amino-4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile;(2S)-1-[(2S)-2-amino-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile;tetrakis(2,2,2-trifluoroacetic acid)
SMILESCOc1cc2c(cc1OC)CN(C(=O)C[C@H](N)C(=O)N1CCC[C@H]1C#N)CC2.N#C[C@@H]1CCCN1C(=O)[C@@H](N)CC(=O)N1CCN(C(=O)c2ccccc2)CC1.N#C[C@@H]1CCCN1C(=O)[C@@H](N)CC(=O)N1CCc2ccccc2C1.N#Cc1ccc(N2CCN(C(=O)C[C@H](N)C(=O)N3CCC[C@H]3C#N)CC2)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H25N5O3.C20H26N4O4.C19H23N7O2.C18H22N4O2.4C2HF3O2/c21-14-16-7-4-8-25(16)20(28)17(22)13-18(26)23-9-11-24(12-10-23)19(27)15-5-2-1-3-6-15;1-27-17-8-13-5-7-23(12-14(13)9-18(17)28-2)19(25)10-16(22)20(26)24-6-3-4-15(24)11-21;20-11-14-3-4-17(23-13-14)24-6-8-25(9-7-24)18(27)10-16(22)19(28)26-5-1-2-15(26)12-21;19-11-15-6-3-8-22(15)18(24)16(20)10-17(23)21-9-7-13-4-1-2-5-14(13)12-21;4*3-2(4,5)1(6)7/h1-3,5-6,16-17H,4,7-13,22H2;8-9,15-16H,3-7,10,12,22H2,1-2H3;3-4,13,15-16H,1-2,5-10,22H2;1-2,4-5,15-16H,3,6-10,12,20H2;4*(H,6,7)/t16-,17-;3*15-,16-;;;;/m0000..../s1
InChIKeyLSVGSHYNKASJIP-ONLJQUJUSA-N
MW1933.83 g/mol
LogP4.19
Rot. Bonds16

About (2S)-1-[(2S)-2-amino-4-(4-benzoylpiperazin-1-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile;6-[4-[(3S)-3-amino-4-[(2S)-2-cyanopyrrolidin-1-yl]-4-oxobutanoyl]piperazin-1-yl]pyridine-3-carbonitrile;(2S)-1-[(2S)-2-amino-4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile;(2S)-1-[(2S)-2-amino-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile;tetrakis(2,2,2-trifluoroacetic acid)

(2S)-1-[(2S)-2-amino-4-(4-benzoylpiperazin-1-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile;6-[4-[(3S)-3-amino-4-[(2S)-2-cyanopyrrolidin-1-yl]-4-oxobutanoyl]piperazin-1-yl]pyridine-3-carbonitrile;(2S)-1-[(2S)-2-amino-4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile;(2S)-1-[(2S)-2-amino-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 162063155) has the molecular formula C85H100F12N20O19 and a molecular weight of 1933.83 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-amino-4-(4-benzoylpiperazin-1-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile;6-[4-[(3S)-3-amino-4-[(2S)-2-cyanopyrrolidin-1-yl]-4-oxobutanoyl]piperazin-1-yl]pyridine-3-carbonitrile;(2S)-1-[(2S)-2-amino-4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile;(2S)-1-[(2S)-2-amino-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile;tetrakis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(2S)-1-[(2S)-2-amino-4-(4-benzoylpiperazin-1-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile;6-[4-[(3S)-3-amino-4-[(2S)-2-cyanopyrrolidin-1-yl]-4-oxobutanoyl]piperazin-1-yl]pyridine-3-carbonitrile;(2S)-1-[(2S)-2-amino-4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile;(2S)-1-[(2S)-2-amino-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile;tetrakis(2,2,2-trifluoroacetic acid)
PubChem CID162063155
Molecular FormulaC85H100F12N20O19
Molecular Weight1933.83 g/mol
Exact Mass1932.73
IUPAC Name(2S)-1-[(2S)-2-amino-4-(4-benzoylpiperazin-1-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile;6-[4-[(3S)-3-amino-4-[(2S)-2-cyanopyrrolidin-1-yl]-4-oxobutanoyl]piperazin-1-yl]pyridine-3-carbonitrile;(2S)-1-[(2S)-2-amino-4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile;(2S)-1-[(2S)-2-amino-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile;tetrakis(2,2,2-trifluoroacetic acid)
SMILESCOc1cc2c(cc1OC)CN(C(=O)C[C@H](N)C(=O)N1CCC[C@H]1C#N)CC2.N#C[C@@H]1CCCN1C(=O)[C@@H](N)CC(=O)N1CCN(C(=O)c2ccccc2)CC1.N#C[C@@H]1CCCN1C(=O)[C@@H](N)CC(=O)N1CCc2ccccc2C1.N#Cc1ccc(N2CCN(C(=O)C[C@H](N)C(=O)N3CCC[C@H]3C#N)CC2)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H25N5O3.C20H26N4O4.C19H23N7O2.C18H22N4O2.4C2HF3O2/c21-14-16-7-4-8-25(16)20(28)17(22)13-18(26)23-9-11-24(12-10-23)19(27)15-5-2-1-3-6-15;1-27-17-8-13-5-7-23(12-14(13)9-18(17)28-2)19(25)10-16(22)20(26)24-6-3-4-15(24)11-21;20-11-14-3-4-17(23-13-14)24-6-8-25(9-7-24)18(27)10-16(22)19(28)26-5-1-2-15(26)12-21;19-11-15-6-3-8-22(15)18(24)16(20)10-17(23)21-9-7-13-4-1-2-5-14(13)12-21;4*3-2(4,5)1(6)7/h1-3,5-6,16-17H,4,7-13,22H2;8-9,15-16H,3-7,10,12,22H2,1-2H3;3-4,13,15-16H,1-2,5-10,22H2;1-2,4-5,15-16H,3,6-10,12,20H2;4*(H,6,7)/t16-,17-;3*15-,16-;;;;/m0000..../s1
InChIKeyLSVGSHYNKASJIP-ONLJQUJUSA-N
XLogP4.19
TPSA589.61 Ų
H-Bond Donors8
H-Bond Acceptors26
Rotatable Bonds16
Heavy Atoms136
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001933.83
LogP ≤ 54.19
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1026

Analyze (2S)-1-[(2S)-2-amino-4-(4-benzoylpiperazin-1-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile;6-[4-[(3S)-3-amino-4-[(2S)-2-cyanopyrrolidin-1-yl]-4-oxobutanoyl]piperazin-1-yl]pyridine-3-carbonitrile;(2S)-1-[(2S)-2-amino-4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile;(2S)-1-[(2S)-2-amino-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile;tetrakis(2,2,2-trifluoroacetic acid) with MolForge

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Launch Full Analysis

Related Compounds

2-[(1R)-4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)methylamino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyridin-2-ylamino)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
CID 157266066

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-amino-4-(4-benzoylpiperazin-1-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile;6-[4-[(3S)-3-amino-4-[(2S)-2-cyanopyrrolidin-1-yl]-4-oxobutanoyl]piperazin-1-yl]pyridine-3-carbonitrile;(2S)-1-[(2S)-2-amino-4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile;(2S)-1-[(2S)-2-amino-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile;tetrakis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (2S)-1-[(2S)-2-amino-4-(4-benzoylpiperazin-1-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile;6-[4-[(3S)-3-amino-4-[(2S)-2-cyanopyrrolidin-1-yl]-4-oxobutanoyl]piperazin-1-yl]pyridine-3-carbonitrile;(2S)-1-[(2S)-2-amino-4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile;(2S)-1-[(2S)-2-amino-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile;tetrakis(2,2,2-trifluoroacetic acid) (CID 162063155) is (2S)-1-[(2S)-2-amino-4-(4-benzoylpiperazin-1-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile;6-[4-[(3S)-3-amino-4-[(2S)-2-cyanopyrrolidin-1-yl]-4-oxobutanoyl]piperazin-1-yl]pyridine-3-carbonitrile;(2S)-1-[(2S)-2-amino-4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile;(2S)-1-[(2S)-2-amino-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile;tetrakis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (2S)-1-[(2S)-2-amino-4-(4-benzoylpiperazin-1-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile;6-[4-[(3S)-3-amino-4-[(2S)-2-cyanopyrrolidin-1-yl]-4-oxobutanoyl]piperazin-1-yl]pyridine-3-carbonitrile;(2S)-1-[(2S)-2-amino-4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile;(2S)-1-[(2S)-2-amino-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile;tetrakis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (2S)-1-[(2S)-2-amino-4-(4-benzoylpiperazin-1-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile;6-[4-[(3S)-3-amino-4-[(2S)-2-cyanopyrrolidin-1-yl]-4-oxobutanoyl]piperazin-1-yl]pyridine-3-carbonitrile;(2S)-1-[(2S)-2-amino-4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile;(2S)-1-[(2S)-2-amino-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile;tetrakis(2,2,2-trifluoroacetic acid) is COc1cc2c(cc1OC)CN(C(=O)C[C@H](N)C(=O)N1CCC[C@H]1C#N)CC2.N#C[C@@H]1CCCN1C(=O)[C@@H](N)CC(=O)N1CCN(C(=O)c2ccccc2)CC1.N#C[C@@H]1CCCN1C(=O)[C@@H](N)CC(=O)N1CCc2ccccc2C1.N#Cc1ccc(N2CCN(C(=O)C[C@H](N)C(=O)N3CCC[C@H]3C#N)CC2)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-1-[(2S)-2-amino-4-(4-benzoylpiperazin-1-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile;6-[4-[(3S)-3-amino-4-[(2S)-2-cyanopyrrolidin-1-yl]-4-oxobutanoyl]piperazin-1-yl]pyridine-3-carbonitrile;(2S)-1-[(2S)-2-amino-4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile;(2S)-1-[(2S)-2-amino-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile;tetrakis(2,2,2-trifluoroacetic acid)?
The InChIKey is LSVGSHYNKASJIP-ONLJQUJUSA-N. The full InChI is InChI=1S/C20H25N5O3.C20H26N4O4.C19H23N7O2.C18H22N4O2.4C2HF3O2/c21-14-16-7-4-8-25(16)20(28)17(22)13-18(26)23-9-11-24(12-10-23)19(27)15-5-2-1-3-6-15;1-27-17-8-13-5-7-23(12-14(13)9-18(17)28-2)19(25)10-16(22)20(26)24-6-3-4-15(24)11-21;20-11-14-3-4-17(23-13-14)24-6-8-25(9-7-24)18(27)10-16(22)19(28)26-5-1-2-15(26)12-21;19-11-15-6-3-8-22(15)18(24)16(20)10-17(23)21-9-7-13-4-1-2-5-14(13)12-21;4*3-2(4,5)1(6)7/h1-3,5-6,16-17H,4,7-13,22H2;8-9,15-16H,3-7,10,12,22H2,1-2H3;3-4,13,15-16H,1-2,5-10,22H2;1-2,4-5,15-16H,3,6-10,12,20H2;4*(H,6,7)/t16-,17-;3*15-,16-;;;;/m0000..../s1.
What are the key properties of (2S)-1-[(2S)-2-amino-4-(4-benzoylpiperazin-1-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile;6-[4-[(3S)-3-amino-4-[(2S)-2-cyanopyrrolidin-1-yl]-4-oxobutanoyl]piperazin-1-yl]pyridine-3-carbonitrile;(2S)-1-[(2S)-2-amino-4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile;(2S)-1-[(2S)-2-amino-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile;tetrakis(2,2,2-trifluoroacetic acid)?
(2S)-1-[(2S)-2-amino-4-(4-benzoylpiperazin-1-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile;6-[4-[(3S)-3-amino-4-[(2S)-2-cyanopyrrolidin-1-yl]-4-oxobutanoyl]piperazin-1-yl]pyridine-3-carbonitrile;(2S)-1-[(2S)-2-amino-4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile;(2S)-1-[(2S)-2-amino-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 1933.83 g/mol, XLogP of 4.19, 16 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-amino-4-(4-benzoylpiperazin-1-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile;6-[4-[(3S)-3-amino-4-[(2S)-2-cyanopyrrolidin-1-yl]-4-oxobutanoyl]piperazin-1-yl]pyridine-3-carbonitrile;(2S)-1-[(2S)-2-amino-4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile;(2S)-1-[(2S)-2-amino-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 162063155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).