(2S)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N,3-dimethyl-2-(1-methylpyrazol-4-yl)butanamide

C28H36N6O3 — CID 163372866

IUPAC(2S)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N,3-dimethyl-2-(1-methylpyrazol-4-yl)butanamide
SMILESCC(C)C[C@@H](C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12)N(C)C(=O)C(c1cnn(C)c1)C(C)C
InChIInChI=1S/C28H36N6O3/c1-17(2)11-23(33(6)26(36)24(18(3)4)19-14-30-32(5)15-19)25(35)34-16-28(12-20(34)13-29)21-9-7-8-10-22(21)31-27(28)37/h7-10,14-15,17-18,20,23-24H,11-12,16H2,1-6H3,(H,31,37)/t20-,23-,24?,28-/m0/s1
InChIKeyYXKYQYXHSMJFLG-RJLRLDBVSA-N
MW504.64 g/mol
LogP3.05
Rot. Bonds7

About (2S)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N,3-dimethyl-2-(1-methylpyrazol-4-yl)butanamide

(2S)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N,3-dimethyl-2-(1-methylpyrazol-4-yl)butanamide (PubChem CID 163372866) has the molecular formula C28H36N6O3 and a molecular weight of 504.64 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N,3-dimethyl-2-(1-methylpyrazol-4-yl)butanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N,3-dimethyl-2-(1-methylpyrazol-4-yl)butanamide
PubChem CID163372866
Molecular FormulaC28H36N6O3
Molecular Weight504.64 g/mol
Exact Mass504.28
IUPAC Name(2S)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N,3-dimethyl-2-(1-methylpyrazol-4-yl)butanamide
SMILESCC(C)C[C@@H](C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12)N(C)C(=O)C(c1cnn(C)c1)C(C)C
InChIInChI=1S/C28H36N6O3/c1-17(2)11-23(33(6)26(36)24(18(3)4)19-14-30-32(5)15-19)25(35)34-16-28(12-20(34)13-29)21-9-7-8-10-22(21)31-27(28)37/h7-10,14-15,17-18,20,23-24H,11-12,16H2,1-6H3,(H,31,37)/t20-,23-,24?,28-/m0/s1
InChIKeyYXKYQYXHSMJFLG-RJLRLDBVSA-N
XLogP3.05
TPSA111.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.64
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N,3-dimethyl-2-(1-methylpyrazol-4-yl)butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N,3-dimethyl-2-(1-methylpyrazol-4-yl)butanamide?
The IUPAC name of (2S)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N,3-dimethyl-2-(1-methylpyrazol-4-yl)butanamide (CID 163372866) is (2S)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N,3-dimethyl-2-(1-methylpyrazol-4-yl)butanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N,3-dimethyl-2-(1-methylpyrazol-4-yl)butanamide?
The canonical SMILES for (2S)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N,3-dimethyl-2-(1-methylpyrazol-4-yl)butanamide is CC(C)C[C@@H](C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12)N(C)C(=O)C(c1cnn(C)c1)C(C)C.
What is the InChIKey of (2S)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N,3-dimethyl-2-(1-methylpyrazol-4-yl)butanamide?
The InChIKey is YXKYQYXHSMJFLG-RJLRLDBVSA-N. The full InChI is InChI=1S/C28H36N6O3/c1-17(2)11-23(33(6)26(36)24(18(3)4)19-14-30-32(5)15-19)25(35)34-16-28(12-20(34)13-29)21-9-7-8-10-22(21)31-27(28)37/h7-10,14-15,17-18,20,23-24H,11-12,16H2,1-6H3,(H,31,37)/t20-,23-,24?,28-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N,3-dimethyl-2-(1-methylpyrazol-4-yl)butanamide?
(2S)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N,3-dimethyl-2-(1-methylpyrazol-4-yl)butanamide has a molecular weight of 504.64 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N,3-dimethyl-2-(1-methylpyrazol-4-yl)butanamide is sourced from PubChem (CID 163372866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).