(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S,3S)-1-(1-benzothiophen-3-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]pyrrolidine-2-carboxamide

C22H28F3N3O3S — CID 59985246

IUPAC(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S,3S)-1-(1-benzothiophen-3-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]pyrrolidine-2-carboxamide
SMILESCC(C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1csc2ccccc12)[C@H](O)C(F)(F)F
InChIInChI=1S/C22H28F3N3O3S/c1-12(2)18(26)21(31)28-9-5-7-16(28)20(30)27-15(19(29)22(23,24)25)10-13-11-32-17-8-4-3-6-14(13)17/h3-4,6,8,11-12,15-16,18-19,29H,5,7,9-10,26H2,1-2H3,(H,27,30)/t15-,16-,18-,19-/m0/s1
InChIKeyFAOUJIPJVLQXNK-CAMMJAKZSA-N
MW471.55 g/mol
LogP2.83
Rot. Bonds7

About (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S,3S)-1-(1-benzothiophen-3-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S,3S)-1-(1-benzothiophen-3-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 59985246) has the molecular formula C22H28F3N3O3S and a molecular weight of 471.55 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S,3S)-1-(1-benzothiophen-3-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S,3S)-1-(1-benzothiophen-3-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]pyrrolidine-2-carboxamide
PubChem CID59985246
Molecular FormulaC22H28F3N3O3S
Molecular Weight471.55 g/mol
Exact Mass471.18
IUPAC Name(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S,3S)-1-(1-benzothiophen-3-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]pyrrolidine-2-carboxamide
SMILESCC(C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1csc2ccccc12)[C@H](O)C(F)(F)F
InChIInChI=1S/C22H28F3N3O3S/c1-12(2)18(26)21(31)28-9-5-7-16(28)20(30)27-15(19(29)22(23,24)25)10-13-11-32-17-8-4-3-6-14(13)17/h3-4,6,8,11-12,15-16,18-19,29H,5,7,9-10,26H2,1-2H3,(H,27,30)/t15-,16-,18-,19-/m0/s1
InChIKeyFAOUJIPJVLQXNK-CAMMJAKZSA-N
XLogP2.83
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.55
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S,3S)-1-(1-benzothiophen-3-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S,3S)-1-(1-benzothiophen-3-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S,3S)-1-(1-benzothiophen-3-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]pyrrolidine-2-carboxamide (CID 59985246) is (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S,3S)-1-(1-benzothiophen-3-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S,3S)-1-(1-benzothiophen-3-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S,3S)-1-(1-benzothiophen-3-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]pyrrolidine-2-carboxamide is CC(C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1csc2ccccc12)[C@H](O)C(F)(F)F.
What is the InChIKey of (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S,3S)-1-(1-benzothiophen-3-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is FAOUJIPJVLQXNK-CAMMJAKZSA-N. The full InChI is InChI=1S/C22H28F3N3O3S/c1-12(2)18(26)21(31)28-9-5-7-16(28)20(30)27-15(19(29)22(23,24)25)10-13-11-32-17-8-4-3-6-14(13)17/h3-4,6,8,11-12,15-16,18-19,29H,5,7,9-10,26H2,1-2H3,(H,27,30)/t15-,16-,18-,19-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S,3S)-1-(1-benzothiophen-3-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S,3S)-1-(1-benzothiophen-3-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 471.55 g/mol, XLogP of 2.83, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S,3S)-1-(1-benzothiophen-3-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 59985246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).