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

C22H30F3N7O5 — CID 171732764

IUPAC(2'S,3R)-6-methyl-1'-[(2S)-4-methyl-2-[methyl-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pentanoyl]-2-oxospiro[1H-imidazo[1,2-b]pyrazole-3,4'-pyrrolidine]-2'-carboxamide
SMILESCc1cc2n(n1)[C@@]1(C[C@@H](C(N)=O)N(C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)C(F)(F)F)C1)C(=O)N2
InChIInChI=1S/C22H30F3N7O5/c1-10(2)6-13(30(5)17(34)12(4)27-20(37)22(23,24)25)18(35)31-9-21(8-14(31)16(26)33)19(36)28-15-7-11(3)29-32(15)21/h7,10,12-14H,6,8-9H2,1-5H3,(H2,26,33)(H,27,37)(H,28,36)/t12-,13-,14-,21+/m0/s1
InChIKeyNBVZUCOGSVJQLE-RXDHQFPFSA-N
MW529.52 g/mol
LogP-0.13
Rot. Bonds7

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

(2'S,3R)-6-methyl-1'-[(2S)-4-methyl-2-[methyl-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pentanoyl]-2-oxospiro[1H-imidazo[1,2-b]pyrazole-3,4'-pyrrolidine]-2'-carboxamide (PubChem CID 171732764) has the molecular formula C22H30F3N7O5 and a molecular weight of 529.52 g/mol. Its IUPAC name is (2'S,3R)-6-methyl-1'-[(2S)-4-methyl-2-[methyl-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pentanoyl]-2-oxospiro[1H-imidazo[1,2-b]pyrazole-3,4'-pyrrolidine]-2'-carboxamide.

Molecular Properties

Compound Name(2'S,3R)-6-methyl-1'-[(2S)-4-methyl-2-[methyl-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pentanoyl]-2-oxospiro[1H-imidazo[1,2-b]pyrazole-3,4'-pyrrolidine]-2'-carboxamide
PubChem CID171732764
Molecular FormulaC22H30F3N7O5
Molecular Weight529.52 g/mol
Exact Mass529.23
IUPAC Name(2'S,3R)-6-methyl-1'-[(2S)-4-methyl-2-[methyl-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pentanoyl]-2-oxospiro[1H-imidazo[1,2-b]pyrazole-3,4'-pyrrolidine]-2'-carboxamide
SMILESCc1cc2n(n1)[C@@]1(C[C@@H](C(N)=O)N(C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)C(F)(F)F)C1)C(=O)N2
InChIInChI=1S/C22H30F3N7O5/c1-10(2)6-13(30(5)17(34)12(4)27-20(37)22(23,24)25)18(35)31-9-21(8-14(31)16(26)33)19(36)28-15-7-11(3)29-32(15)21/h7,10,12-14H,6,8-9H2,1-5H3,(H2,26,33)(H,27,37)(H,28,36)/t12-,13-,14-,21+/m0/s1
InChIKeyNBVZUCOGSVJQLE-RXDHQFPFSA-N
XLogP-0.13
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 ≤ 5-0.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2'S,3R)-6-methyl-1'-[(2S)-4-methyl-2-[methyl-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pentanoyl]-2-oxospiro[1H-imidazo[1,2-b]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-methyl-1'-[(2S)-4-methyl-2-[methyl-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pentanoyl]-2-oxospiro[1H-imidazo[1,2-b]pyrazole-3,4'-pyrrolidine]-2'-carboxamide?
The IUPAC name of (2'S,3R)-6-methyl-1'-[(2S)-4-methyl-2-[methyl-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pentanoyl]-2-oxospiro[1H-imidazo[1,2-b]pyrazole-3,4'-pyrrolidine]-2'-carboxamide (CID 171732764) is (2'S,3R)-6-methyl-1'-[(2S)-4-methyl-2-[methyl-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pentanoyl]-2-oxospiro[1H-imidazo[1,2-b]pyrazole-3,4'-pyrrolidine]-2'-carboxamide.
What is the SMILES notation for (2'S,3R)-6-methyl-1'-[(2S)-4-methyl-2-[methyl-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pentanoyl]-2-oxospiro[1H-imidazo[1,2-b]pyrazole-3,4'-pyrrolidine]-2'-carboxamide?
The canonical SMILES for (2'S,3R)-6-methyl-1'-[(2S)-4-methyl-2-[methyl-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pentanoyl]-2-oxospiro[1H-imidazo[1,2-b]pyrazole-3,4'-pyrrolidine]-2'-carboxamide is Cc1cc2n(n1)[C@@]1(C[C@@H](C(N)=O)N(C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)C(F)(F)F)C1)C(=O)N2.
What is the InChIKey of (2'S,3R)-6-methyl-1'-[(2S)-4-methyl-2-[methyl-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pentanoyl]-2-oxospiro[1H-imidazo[1,2-b]pyrazole-3,4'-pyrrolidine]-2'-carboxamide?
The InChIKey is NBVZUCOGSVJQLE-RXDHQFPFSA-N. The full InChI is InChI=1S/C22H30F3N7O5/c1-10(2)6-13(30(5)17(34)12(4)27-20(37)22(23,24)25)18(35)31-9-21(8-14(31)16(26)33)19(36)28-15-7-11(3)29-32(15)21/h7,10,12-14H,6,8-9H2,1-5H3,(H2,26,33)(H,27,37)(H,28,36)/t12-,13-,14-,21+/m0/s1.
What are the key properties of (2'S,3R)-6-methyl-1'-[(2S)-4-methyl-2-[methyl-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pentanoyl]-2-oxospiro[1H-imidazo[1,2-b]pyrazole-3,4'-pyrrolidine]-2'-carboxamide?
(2'S,3R)-6-methyl-1'-[(2S)-4-methyl-2-[methyl-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pentanoyl]-2-oxospiro[1H-imidazo[1,2-b]pyrazole-3,4'-pyrrolidine]-2'-carboxamide has a molecular weight of 529.52 g/mol, XLogP of -0.13, 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-methyl-1'-[(2S)-4-methyl-2-[methyl-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pentanoyl]-2-oxospiro[1H-imidazo[1,2-b]pyrazole-3,4'-pyrrolidine]-2'-carboxamide is sourced from PubChem (CID 171732764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).