(2'S,3R)-6-bromo-1'-[(2S)-4-methyl-2-[methyl-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pentanoyl]-2-oxospiro[1H-imidazo[2,1-e]pyrazole-3,4'-pyrrolidine]-2'-carboxamide

C21H27BrF3N7O5 — CID 171733021

IUPAC(2'S,3R)-6-bromo-1'-[(2S)-4-methyl-2-[methyl-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pentanoyl]-2-oxospiro[1H-imidazo[2,1-e]pyrazole-3,4'-pyrrolidine]-2'-carboxamide
SMILESCC(C)C[C@@H](C(=O)N1C[C@]2(C[C@H]1C(N)=O)C(=O)Nc1cc(Br)nn12)N(C)C(=O)[C@H](C)NC(=O)C(F)(F)F
InChIInChI=1S/C21H27BrF3N7O5/c1-9(2)5-11(30(4)16(34)10(3)27-19(37)21(23,24)25)17(35)31-8-20(7-12(31)15(26)33)18(36)28-14-6-13(22)29-32(14)20/h6,9-12H,5,7-8H2,1-4H3,(H2,26,33)(H,27,37)(H,28,36)/t10-,11-,12-,20+/m0/s1
InChIKeyGVTILJQHIPDMDZ-TXVQYGBWSA-N
MW594.39 g/mol
LogP0.32
Rot. Bonds7

About (2'S,3R)-6-bromo-1'-[(2S)-4-methyl-2-[methyl-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pentanoyl]-2-oxospiro[1H-imidazo[2,1-e]pyrazole-3,4'-pyrrolidine]-2'-carboxamide

(2'S,3R)-6-bromo-1'-[(2S)-4-methyl-2-[methyl-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pentanoyl]-2-oxospiro[1H-imidazo[2,1-e]pyrazole-3,4'-pyrrolidine]-2'-carboxamide (PubChem CID 171733021) has the molecular formula C21H27BrF3N7O5 and a molecular weight of 594.39 g/mol. Its IUPAC name is (2'S,3R)-6-bromo-1'-[(2S)-4-methyl-2-[methyl-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pentanoyl]-2-oxospiro[1H-imidazo[2,1-e]pyrazole-3,4'-pyrrolidine]-2'-carboxamide.

Molecular Properties

Compound Name(2'S,3R)-6-bromo-1'-[(2S)-4-methyl-2-[methyl-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pentanoyl]-2-oxospiro[1H-imidazo[2,1-e]pyrazole-3,4'-pyrrolidine]-2'-carboxamide
PubChem CID171733021
Molecular FormulaC21H27BrF3N7O5
Molecular Weight594.39 g/mol
Exact Mass593.12
IUPAC Name(2'S,3R)-6-bromo-1'-[(2S)-4-methyl-2-[methyl-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pentanoyl]-2-oxospiro[1H-imidazo[2,1-e]pyrazole-3,4'-pyrrolidine]-2'-carboxamide
SMILESCC(C)C[C@@H](C(=O)N1C[C@]2(C[C@H]1C(N)=O)C(=O)Nc1cc(Br)nn12)N(C)C(=O)[C@H](C)NC(=O)C(F)(F)F
InChIInChI=1S/C21H27BrF3N7O5/c1-9(2)5-11(30(4)16(34)10(3)27-19(37)21(23,24)25)17(35)31-8-20(7-12(31)15(26)33)18(36)28-14-6-13(22)29-32(14)20/h6,9-12H,5,7-8H2,1-4H3,(H2,26,33)(H,27,37)(H,28,36)/t10-,11-,12-,20+/m0/s1
InChIKeyGVTILJQHIPDMDZ-TXVQYGBWSA-N
XLogP0.32
TPSA159.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.39
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2'S,3R)-6-bromo-1'-[(2S)-4-methyl-2-[methyl-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pentanoyl]-2-oxospiro[1H-imidazo[2,1-e]pyrazole-3,4'-pyrrolidine]-2'-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2'S,3R)-6-bromo-1'-[(2S)-4-methyl-2-[methyl-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pentanoyl]-2-oxospiro[1H-imidazo[2,1-e]pyrazole-3,4'-pyrrolidine]-2'-carboxamide?
The IUPAC name of (2'S,3R)-6-bromo-1'-[(2S)-4-methyl-2-[methyl-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pentanoyl]-2-oxospiro[1H-imidazo[2,1-e]pyrazole-3,4'-pyrrolidine]-2'-carboxamide (CID 171733021) is (2'S,3R)-6-bromo-1'-[(2S)-4-methyl-2-[methyl-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pentanoyl]-2-oxospiro[1H-imidazo[2,1-e]pyrazole-3,4'-pyrrolidine]-2'-carboxamide.
What is the SMILES notation for (2'S,3R)-6-bromo-1'-[(2S)-4-methyl-2-[methyl-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pentanoyl]-2-oxospiro[1H-imidazo[2,1-e]pyrazole-3,4'-pyrrolidine]-2'-carboxamide?
The canonical SMILES for (2'S,3R)-6-bromo-1'-[(2S)-4-methyl-2-[methyl-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pentanoyl]-2-oxospiro[1H-imidazo[2,1-e]pyrazole-3,4'-pyrrolidine]-2'-carboxamide is CC(C)C[C@@H](C(=O)N1C[C@]2(C[C@H]1C(N)=O)C(=O)Nc1cc(Br)nn12)N(C)C(=O)[C@H](C)NC(=O)C(F)(F)F.
What is the InChIKey of (2'S,3R)-6-bromo-1'-[(2S)-4-methyl-2-[methyl-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pentanoyl]-2-oxospiro[1H-imidazo[2,1-e]pyrazole-3,4'-pyrrolidine]-2'-carboxamide?
The InChIKey is GVTILJQHIPDMDZ-TXVQYGBWSA-N. The full InChI is InChI=1S/C21H27BrF3N7O5/c1-9(2)5-11(30(4)16(34)10(3)27-19(37)21(23,24)25)17(35)31-8-20(7-12(31)15(26)33)18(36)28-14-6-13(22)29-32(14)20/h6,9-12H,5,7-8H2,1-4H3,(H2,26,33)(H,27,37)(H,28,36)/t10-,11-,12-,20+/m0/s1.
What are the key properties of (2'S,3R)-6-bromo-1'-[(2S)-4-methyl-2-[methyl-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pentanoyl]-2-oxospiro[1H-imidazo[2,1-e]pyrazole-3,4'-pyrrolidine]-2'-carboxamide?
(2'S,3R)-6-bromo-1'-[(2S)-4-methyl-2-[methyl-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pentanoyl]-2-oxospiro[1H-imidazo[2,1-e]pyrazole-3,4'-pyrrolidine]-2'-carboxamide has a molecular weight of 594.39 g/mol, XLogP of 0.32, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3R)-6-bromo-1'-[(2S)-4-methyl-2-[methyl-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pentanoyl]-2-oxospiro[1H-imidazo[2,1-e]pyrazole-3,4'-pyrrolidine]-2'-carboxamide is sourced from PubChem (CID 171733021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).