N-[2-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxo-1-phenylethyl]-3,4-difluorobenzamide

C34H33F2N5O4 — CID 164885545

IUPACN-[2-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxo-1-phenylethyl]-3,4-difluorobenzamide
SMILESCC(C)C[C@@H](C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12)N(C)C(=O)C(NC(=O)c1ccc(F)c(F)c1)c1ccccc1
InChIInChI=1S/C34H33F2N5O4/c1-20(2)15-28(31(43)41-19-34(17-23(41)18-37)24-11-7-8-12-27(24)38-33(34)45)40(3)32(44)29(21-9-5-4-6-10-21)39-30(42)22-13-14-25(35)26(36)16-22/h4-14,16,20,23,28-29H,15,17,19H2,1-3H3,(H,38,45)(H,39,42)/t23-,28-,29?,34-/m0/s1
InChIKeyMGBABUSQTYNOKA-HLQVLWRSSA-N
MW613.67 g/mol
LogP4.32
Rot. Bonds8

About N-[2-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxo-1-phenylethyl]-3,4-difluorobenzamide

N-[2-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxo-1-phenylethyl]-3,4-difluorobenzamide (PubChem CID 164885545) has the molecular formula C34H33F2N5O4 and a molecular weight of 613.67 g/mol. Its IUPAC name is N-[2-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxo-1-phenylethyl]-3,4-difluorobenzamide.

Molecular Properties

Compound NameN-[2-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxo-1-phenylethyl]-3,4-difluorobenzamide
PubChem CID164885545
Molecular FormulaC34H33F2N5O4
Molecular Weight613.67 g/mol
Exact Mass613.25
IUPAC NameN-[2-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxo-1-phenylethyl]-3,4-difluorobenzamide
SMILESCC(C)C[C@@H](C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12)N(C)C(=O)C(NC(=O)c1ccc(F)c(F)c1)c1ccccc1
InChIInChI=1S/C34H33F2N5O4/c1-20(2)15-28(31(43)41-19-34(17-23(41)18-37)24-11-7-8-12-27(24)38-33(34)45)40(3)32(44)29(21-9-5-4-6-10-21)39-30(42)22-13-14-25(35)26(36)16-22/h4-14,16,20,23,28-29H,15,17,19H2,1-3H3,(H,38,45)(H,39,42)/t23-,28-,29?,34-/m0/s1
InChIKeyMGBABUSQTYNOKA-HLQVLWRSSA-N
XLogP4.32
TPSA122.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.67
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[2-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxo-1-phenylethyl]-3,4-difluorobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxo-1-phenylethyl]-3,4-difluorobenzamide?
The IUPAC name of N-[2-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxo-1-phenylethyl]-3,4-difluorobenzamide (CID 164885545) is N-[2-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxo-1-phenylethyl]-3,4-difluorobenzamide.
What is the SMILES notation for N-[2-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxo-1-phenylethyl]-3,4-difluorobenzamide?
The canonical SMILES for N-[2-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxo-1-phenylethyl]-3,4-difluorobenzamide is CC(C)C[C@@H](C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12)N(C)C(=O)C(NC(=O)c1ccc(F)c(F)c1)c1ccccc1.
What is the InChIKey of N-[2-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxo-1-phenylethyl]-3,4-difluorobenzamide?
The InChIKey is MGBABUSQTYNOKA-HLQVLWRSSA-N. The full InChI is InChI=1S/C34H33F2N5O4/c1-20(2)15-28(31(43)41-19-34(17-23(41)18-37)24-11-7-8-12-27(24)38-33(34)45)40(3)32(44)29(21-9-5-4-6-10-21)39-30(42)22-13-14-25(35)26(36)16-22/h4-14,16,20,23,28-29H,15,17,19H2,1-3H3,(H,38,45)(H,39,42)/t23-,28-,29?,34-/m0/s1.
What are the key properties of N-[2-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxo-1-phenylethyl]-3,4-difluorobenzamide?
N-[2-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxo-1-phenylethyl]-3,4-difluorobenzamide has a molecular weight of 613.67 g/mol, XLogP of 4.32, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxo-1-phenylethyl]-3,4-difluorobenzamide is sourced from PubChem (CID 164885545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).