(2S,4S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]pyrrolidine-2-carboxylic acid;bis(2,2,2-trifluoroacetic acid)

C25H28F9N3O9S — CID 53353380

IUPAC(2S,4S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]pyrrolidine-2-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
SMILESCC(=O)SC[C@@H](C)C(=O)N1C[C@@H](NC(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)C[C@H]1C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H26F3N3O5S.2C2HF3O2/c1-10(9-33-11(2)28)20(30)27-8-14(6-18(27)21(31)32)26-19(29)5-13(25)3-12-4-16(23)17(24)7-15(12)22;2*3-2(4,5)1(6)7/h4,7,10,13-14,18H,3,5-6,8-9,25H2,1-2H3,(H,26,29)(H,31,32);2*(H,6,7)/t10-,13-,14+,18+;;/m1../s1
InChIKeyWNQTUFQWSZUINU-BNMRCZFZSA-N
MW717.56 g/mol
LogP2.72
Rot. Bonds9

About (2S,4S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]pyrrolidine-2-carboxylic acid;bis(2,2,2-trifluoroacetic acid)

(2S,4S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]pyrrolidine-2-carboxylic acid;bis(2,2,2-trifluoroacetic acid) (PubChem CID 53353380) has the molecular formula C25H28F9N3O9S and a molecular weight of 717.56 g/mol. Its IUPAC name is (2S,4S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]pyrrolidine-2-carboxylic acid;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(2S,4S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]pyrrolidine-2-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
PubChem CID53353380
Molecular FormulaC25H28F9N3O9S
Molecular Weight717.56 g/mol
Exact Mass717.14
IUPAC Name(2S,4S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]pyrrolidine-2-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
SMILESCC(=O)SC[C@@H](C)C(=O)N1C[C@@H](NC(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)C[C@H]1C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H26F3N3O5S.2C2HF3O2/c1-10(9-33-11(2)28)20(30)27-8-14(6-18(27)21(31)32)26-19(29)5-13(25)3-12-4-16(23)17(24)7-15(12)22;2*3-2(4,5)1(6)7/h4,7,10,13-14,18H,3,5-6,8-9,25H2,1-2H3,(H,26,29)(H,31,32);2*(H,6,7)/t10-,13-,14+,18+;;/m1../s1
InChIKeyWNQTUFQWSZUINU-BNMRCZFZSA-N
XLogP2.72
TPSA204.40 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500717.56
LogP ≤ 52.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]pyrrolidine-2-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (2S,4S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]pyrrolidine-2-carboxylic acid;bis(2,2,2-trifluoroacetic acid) (CID 53353380) is (2S,4S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]pyrrolidine-2-carboxylic acid;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (2S,4S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]pyrrolidine-2-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (2S,4S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]pyrrolidine-2-carboxylic acid;bis(2,2,2-trifluoroacetic acid) is CC(=O)SC[C@@H](C)C(=O)N1C[C@@H](NC(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)C[C@H]1C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (2S,4S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]pyrrolidine-2-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is WNQTUFQWSZUINU-BNMRCZFZSA-N. The full InChI is InChI=1S/C21H26F3N3O5S.2C2HF3O2/c1-10(9-33-11(2)28)20(30)27-8-14(6-18(27)21(31)32)26-19(29)5-13(25)3-12-4-16(23)17(24)7-15(12)22;2*3-2(4,5)1(6)7/h4,7,10,13-14,18H,3,5-6,8-9,25H2,1-2H3,(H,26,29)(H,31,32);2*(H,6,7)/t10-,13-,14+,18+;;/m1../s1.
What are the key properties of (2S,4S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]pyrrolidine-2-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?
(2S,4S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]pyrrolidine-2-carboxylic acid;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 717.56 g/mol, XLogP of 2.72, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]pyrrolidine-2-carboxylic acid;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 53353380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).