(2'S,3R)-1'-[4-methyl-2-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pentanoyl]-2-oxospiro[6,7,8,9-tetrahydro-1H-imidazo[1,2-b]indazole-3,4'-pyrrolidine]-2'-carboxamide

C25H34F3N7O5 — CID 174241646

IUPAC(2'S,3R)-1'-[4-methyl-2-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pentanoyl]-2-oxospiro[6,7,8,9-tetrahydro-1H-imidazo[1,2-b]indazole-3,4'-pyrrolidine]-2'-carboxamide
SMILESCC(C)CC(C(=O)N1C[C@]2(C[C@H]1C(N)=O)C(=O)Nc1c3c(nn12)CCCC3)N(C)C(=O)C(C)NC(=O)C(F)(F)F
InChIInChI=1S/C25H34F3N7O5/c1-12(2)9-16(33(4)20(37)13(3)30-23(40)25(26,27)28)21(38)34-11-24(10-17(34)18(29)36)22(39)31-19-14-7-5-6-8-15(14)32-35(19)24/h12-13,16-17H,5-11H2,1-4H3,(H2,29,36)(H,30,40)(H,31,39)/t13?,16?,17-,24+/m0/s1
InChIKeyZVFSHNAULFGSAJ-CAWMQHAGSA-N
MW569.59 g/mol
LogP0.44
Rot. Bonds7

About (2'S,3R)-1'-[4-methyl-2-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pentanoyl]-2-oxospiro[6,7,8,9-tetrahydro-1H-imidazo[1,2-b]indazole-3,4'-pyrrolidine]-2'-carboxamide

(2'S,3R)-1'-[4-methyl-2-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pentanoyl]-2-oxospiro[6,7,8,9-tetrahydro-1H-imidazo[1,2-b]indazole-3,4'-pyrrolidine]-2'-carboxamide (PubChem CID 174241646) has the molecular formula C25H34F3N7O5 and a molecular weight of 569.59 g/mol. Its IUPAC name is (2'S,3R)-1'-[4-methyl-2-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pentanoyl]-2-oxospiro[6,7,8,9-tetrahydro-1H-imidazo[1,2-b]indazole-3,4'-pyrrolidine]-2'-carboxamide.

Molecular Properties

Compound Name(2'S,3R)-1'-[4-methyl-2-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pentanoyl]-2-oxospiro[6,7,8,9-tetrahydro-1H-imidazo[1,2-b]indazole-3,4'-pyrrolidine]-2'-carboxamide
PubChem CID174241646
Molecular FormulaC25H34F3N7O5
Molecular Weight569.59 g/mol
Exact Mass569.26
IUPAC Name(2'S,3R)-1'-[4-methyl-2-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pentanoyl]-2-oxospiro[6,7,8,9-tetrahydro-1H-imidazo[1,2-b]indazole-3,4'-pyrrolidine]-2'-carboxamide
SMILESCC(C)CC(C(=O)N1C[C@]2(C[C@H]1C(N)=O)C(=O)Nc1c3c(nn12)CCCC3)N(C)C(=O)C(C)NC(=O)C(F)(F)F
InChIInChI=1S/C25H34F3N7O5/c1-12(2)9-16(33(4)20(37)13(3)30-23(40)25(26,27)28)21(38)34-11-24(10-17(34)18(29)36)22(39)31-19-14-7-5-6-8-15(14)32-35(19)24/h12-13,16-17H,5-11H2,1-4H3,(H2,29,36)(H,30,40)(H,31,39)/t13?,16?,17-,24+/m0/s1
InChIKeyZVFSHNAULFGSAJ-CAWMQHAGSA-N
XLogP0.44
TPSA159.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.59
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2'S,3R)-1'-[4-methyl-2-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pentanoyl]-2-oxospiro[6,7,8,9-tetrahydro-1H-imidazo[1,2-b]indazole-3,4'-pyrrolidine]-2'-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2'S,3R)-1'-[4-methyl-2-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pentanoyl]-2-oxospiro[6,7,8,9-tetrahydro-1H-imidazo[1,2-b]indazole-3,4'-pyrrolidine]-2'-carboxamide?
The IUPAC name of (2'S,3R)-1'-[4-methyl-2-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pentanoyl]-2-oxospiro[6,7,8,9-tetrahydro-1H-imidazo[1,2-b]indazole-3,4'-pyrrolidine]-2'-carboxamide (CID 174241646) is (2'S,3R)-1'-[4-methyl-2-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pentanoyl]-2-oxospiro[6,7,8,9-tetrahydro-1H-imidazo[1,2-b]indazole-3,4'-pyrrolidine]-2'-carboxamide.
What is the SMILES notation for (2'S,3R)-1'-[4-methyl-2-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pentanoyl]-2-oxospiro[6,7,8,9-tetrahydro-1H-imidazo[1,2-b]indazole-3,4'-pyrrolidine]-2'-carboxamide?
The canonical SMILES for (2'S,3R)-1'-[4-methyl-2-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pentanoyl]-2-oxospiro[6,7,8,9-tetrahydro-1H-imidazo[1,2-b]indazole-3,4'-pyrrolidine]-2'-carboxamide is CC(C)CC(C(=O)N1C[C@]2(C[C@H]1C(N)=O)C(=O)Nc1c3c(nn12)CCCC3)N(C)C(=O)C(C)NC(=O)C(F)(F)F.
What is the InChIKey of (2'S,3R)-1'-[4-methyl-2-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pentanoyl]-2-oxospiro[6,7,8,9-tetrahydro-1H-imidazo[1,2-b]indazole-3,4'-pyrrolidine]-2'-carboxamide?
The InChIKey is ZVFSHNAULFGSAJ-CAWMQHAGSA-N. The full InChI is InChI=1S/C25H34F3N7O5/c1-12(2)9-16(33(4)20(37)13(3)30-23(40)25(26,27)28)21(38)34-11-24(10-17(34)18(29)36)22(39)31-19-14-7-5-6-8-15(14)32-35(19)24/h12-13,16-17H,5-11H2,1-4H3,(H2,29,36)(H,30,40)(H,31,39)/t13?,16?,17-,24+/m0/s1.
What are the key properties of (2'S,3R)-1'-[4-methyl-2-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pentanoyl]-2-oxospiro[6,7,8,9-tetrahydro-1H-imidazo[1,2-b]indazole-3,4'-pyrrolidine]-2'-carboxamide?
(2'S,3R)-1'-[4-methyl-2-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pentanoyl]-2-oxospiro[6,7,8,9-tetrahydro-1H-imidazo[1,2-b]indazole-3,4'-pyrrolidine]-2'-carboxamide has a molecular weight of 569.59 g/mol, XLogP of 0.44, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3R)-1'-[4-methyl-2-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pentanoyl]-2-oxospiro[6,7,8,9-tetrahydro-1H-imidazo[1,2-b]indazole-3,4'-pyrrolidine]-2'-carboxamide is sourced from PubChem (CID 174241646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).