(2'S)-1'-[(2S)-4-methyl-2-[methyl-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pentanoyl]-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-2'-carboxamide

C22H30F3N7O5 — CID 171732814

IUPAC(2'S)-1'-[(2S)-4-methyl-2-[methyl-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pentanoyl]-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-2'-carboxamide
SMILESCC(C)C[C@@H](C(=O)N1CC2(C[C@H]1C(N)=O)Cn1nccc1NC2=O)N(C)C(=O)[C@H](C)NC(=O)C(F)(F)F
InChIInChI=1S/C22H30F3N7O5/c1-11(2)7-13(30(4)17(34)12(3)28-20(37)22(23,24)25)18(35)31-9-21(8-14(31)16(26)33)10-32-15(5-6-27-32)29-19(21)36/h5-6,11-14H,7-10H2,1-4H3,(H2,26,33)(H,28,37)(H,29,36)/t12-,13-,14-,21?/m0/s1
InChIKeyBSAXQINBVYEPEG-HBHWCCLLSA-N
MW529.52 g/mol
LogP-0.15
Rot. Bonds7

About (2'S)-1'-[(2S)-4-methyl-2-[methyl-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pentanoyl]-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-2'-carboxamide

(2'S)-1'-[(2S)-4-methyl-2-[methyl-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pentanoyl]-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-2'-carboxamide (PubChem CID 171732814) has the molecular formula C22H30F3N7O5 and a molecular weight of 529.52 g/mol. Its IUPAC name is (2'S)-1'-[(2S)-4-methyl-2-[methyl-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pentanoyl]-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-2'-carboxamide.

Molecular Properties

Compound Name(2'S)-1'-[(2S)-4-methyl-2-[methyl-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pentanoyl]-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-2'-carboxamide
PubChem CID171732814
Molecular FormulaC22H30F3N7O5
Molecular Weight529.52 g/mol
Exact Mass529.23
IUPAC Name(2'S)-1'-[(2S)-4-methyl-2-[methyl-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pentanoyl]-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-2'-carboxamide
SMILESCC(C)C[C@@H](C(=O)N1CC2(C[C@H]1C(N)=O)Cn1nccc1NC2=O)N(C)C(=O)[C@H](C)NC(=O)C(F)(F)F
InChIInChI=1S/C22H30F3N7O5/c1-11(2)7-13(30(4)17(34)12(3)28-20(37)22(23,24)25)18(35)31-9-21(8-14(31)16(26)33)10-32-15(5-6-27-32)29-19(21)36/h5-6,11-14H,7-10H2,1-4H3,(H2,26,33)(H,28,37)(H,29,36)/t12-,13-,14-,21?/m0/s1
InChIKeyBSAXQINBVYEPEG-HBHWCCLLSA-N
XLogP-0.15
TPSA159.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.52
LogP ≤ 5-0.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2'S)-1'-[(2S)-4-methyl-2-[methyl-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pentanoyl]-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-2'-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2'S)-1'-[(2S)-4-methyl-2-[methyl-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pentanoyl]-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-2'-carboxamide?
The IUPAC name of (2'S)-1'-[(2S)-4-methyl-2-[methyl-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pentanoyl]-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-2'-carboxamide (CID 171732814) is (2'S)-1'-[(2S)-4-methyl-2-[methyl-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pentanoyl]-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-2'-carboxamide.
What is the SMILES notation for (2'S)-1'-[(2S)-4-methyl-2-[methyl-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pentanoyl]-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-2'-carboxamide?
The canonical SMILES for (2'S)-1'-[(2S)-4-methyl-2-[methyl-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pentanoyl]-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-2'-carboxamide is CC(C)C[C@@H](C(=O)N1CC2(C[C@H]1C(N)=O)Cn1nccc1NC2=O)N(C)C(=O)[C@H](C)NC(=O)C(F)(F)F.
What is the InChIKey of (2'S)-1'-[(2S)-4-methyl-2-[methyl-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pentanoyl]-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-2'-carboxamide?
The InChIKey is BSAXQINBVYEPEG-HBHWCCLLSA-N. The full InChI is InChI=1S/C22H30F3N7O5/c1-11(2)7-13(30(4)17(34)12(3)28-20(37)22(23,24)25)18(35)31-9-21(8-14(31)16(26)33)10-32-15(5-6-27-32)29-19(21)36/h5-6,11-14H,7-10H2,1-4H3,(H2,26,33)(H,28,37)(H,29,36)/t12-,13-,14-,21?/m0/s1.
What are the key properties of (2'S)-1'-[(2S)-4-methyl-2-[methyl-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pentanoyl]-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-2'-carboxamide?
(2'S)-1'-[(2S)-4-methyl-2-[methyl-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pentanoyl]-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-2'-carboxamide has a molecular weight of 529.52 g/mol, XLogP of -0.15, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S)-1'-[(2S)-4-methyl-2-[methyl-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pentanoyl]-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-2'-carboxamide is sourced from PubChem (CID 171732814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).