N-[(2S)-1-[[(2S)-1-[(2R,2'S)-2'-cyano-3-oxospiro[4,5-dihydro-1,4-benzoxazepine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-methylamino]-3-cyclopropyl-1-oxopropan-2-yl]-4-fluorobenzamide

C33H36FN5O5 — CID 171733333

IUPACN-[(2S)-1-[[(2S)-1-[(2R,2'S)-2'-cyano-3-oxospiro[4,5-dihydro-1,4-benzoxazepine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-methylamino]-3-cyclopropyl-1-oxopropan-2-yl]-4-fluorobenzamide
SMILESCN(C(=O)[C@H](CC1CC1)NC(=O)c1ccc(F)cc1)[C@@H](CC1CC1)C(=O)N1C[C@@]2(C[C@H]1C#N)Oc1ccccc1CNC2=O
InChIInChI=1S/C33H36FN5O5/c1-38(30(41)26(14-20-6-7-20)37-29(40)22-10-12-24(34)13-11-22)27(15-21-8-9-21)31(42)39-19-33(16-25(39)17-35)32(43)36-18-23-4-2-3-5-28(23)44-33/h2-5,10-13,20-21,25-27H,6-9,14-16,18-19H2,1H3,(H,36,43)(H,37,40)/t25-,26-,27-,33+/m0/s1
InChIKeyNTESWXISTSJUDG-CLFOAKAGSA-N
MW601.68 g/mol
LogP2.92
Rot. Bonds9

About N-[(2S)-1-[[(2S)-1-[(2R,2'S)-2'-cyano-3-oxospiro[4,5-dihydro-1,4-benzoxazepine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-methylamino]-3-cyclopropyl-1-oxopropan-2-yl]-4-fluorobenzamide

N-[(2S)-1-[[(2S)-1-[(2R,2'S)-2'-cyano-3-oxospiro[4,5-dihydro-1,4-benzoxazepine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-methylamino]-3-cyclopropyl-1-oxopropan-2-yl]-4-fluorobenzamide (PubChem CID 171733333) has the molecular formula C33H36FN5O5 and a molecular weight of 601.68 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-[(2R,2'S)-2'-cyano-3-oxospiro[4,5-dihydro-1,4-benzoxazepine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-methylamino]-3-cyclopropyl-1-oxopropan-2-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2S)-1-[(2R,2'S)-2'-cyano-3-oxospiro[4,5-dihydro-1,4-benzoxazepine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-methylamino]-3-cyclopropyl-1-oxopropan-2-yl]-4-fluorobenzamide
PubChem CID171733333
Molecular FormulaC33H36FN5O5
Molecular Weight601.68 g/mol
Exact Mass601.27
IUPAC NameN-[(2S)-1-[[(2S)-1-[(2R,2'S)-2'-cyano-3-oxospiro[4,5-dihydro-1,4-benzoxazepine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-methylamino]-3-cyclopropyl-1-oxopropan-2-yl]-4-fluorobenzamide
SMILESCN(C(=O)[C@H](CC1CC1)NC(=O)c1ccc(F)cc1)[C@@H](CC1CC1)C(=O)N1C[C@@]2(C[C@H]1C#N)Oc1ccccc1CNC2=O
InChIInChI=1S/C33H36FN5O5/c1-38(30(41)26(14-20-6-7-20)37-29(40)22-10-12-24(34)13-11-22)27(15-21-8-9-21)31(42)39-19-33(16-25(39)17-35)32(43)36-18-23-4-2-3-5-28(23)44-33/h2-5,10-13,20-21,25-27H,6-9,14-16,18-19H2,1H3,(H,36,43)(H,37,40)/t25-,26-,27-,33+/m0/s1
InChIKeyNTESWXISTSJUDG-CLFOAKAGSA-N
XLogP2.92
TPSA131.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.68
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(2S)-1-[[(2S)-1-[(2R,2'S)-2'-cyano-3-oxospiro[4,5-dihydro-1,4-benzoxazepine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-methylamino]-3-cyclopropyl-1-oxopropan-2-yl]-4-fluorobenzamide with MolForge

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Related Compounds

N-[(2S)-1-[[(2S)-1-[(2R,2'S)-2'-cyano-3-oxospiro[4,5-dihydro-1,4-benzoxazepine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-methylamino]-3-cyclopropyl-1-oxopropan-2-yl]-1-fluorocyclopropane-1-carboxamide
CID 171732713
N-[1-(2'-cyano-3-oxospiro[4,5-dihydro-1,4-benzoxazepine-2,4'-pyrrolidine]-1'-yl)-3-cyclopropyl-1-oxopropan-2-yl]-3-cyclopropyl-2-[(2-hydroxyacetyl)amino]-N-methylpropanamide
CID 171733066
(2S)-N-[(2S)-1-[(2R,2'S)-2'-cyano-6,8-difluoro-3-oxospiro[4,5-dihydro-1,4-benzoxazepine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-3-cyclopropyl-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide
CID 171733123
(2S)-N-[(2S)-1-[(2R,2'S)-2'-cyano-6-fluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-3-cyclopropyl-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide
CID 174241879
CID 171732836
CID 171732836
(2S)-N-[(2S)-1-[(2R,2'S)-2'-cyano-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-3-cyclobutyl-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide
CID 171732758
N-[1-(2'-cyano-6-methyl-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,4'-pyrrolidine]-1'-yl)-3-cyclopropyl-1-oxopropan-2-yl]-3-cyclopropyl-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide
CID 171733144
N-[1-[(2R,2'S)-2'-cyano-5,7-difluoro-4-methyl-3-oxospiro[1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-3-cyclopropyl-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide
CID 174241997
N-[1-[(2R,2'S)-2'-cyano-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide
CID 174242002
(2S)-N-[(2S)-1-[(2R)-2'-cyano-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-3-cyclopropyl-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide
CID 171733567
[(2S)-1-[[(2S)-1-[(2R,2'S)-2'-carbamoyl-6-fluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-methylamino]-3-cyclopropyl-1-oxopropan-2-yl]carbamic acid
CID 174241810
N-[1-(2'-cyano-3-oxospiro[4H-pyrido[3,2-b][1,4]oxazine-2,4'-pyrrolidine]-1'-yl)-3-cyclopropyl-1-oxopropan-2-yl]-2-(4-cyclopropyltriazol-1-yl)-N-methylpropanamide
CID 171733405

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-1-[(2R,2'S)-2'-cyano-3-oxospiro[4,5-dihydro-1,4-benzoxazepine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-methylamino]-3-cyclopropyl-1-oxopropan-2-yl]-4-fluorobenzamide?
The IUPAC name of N-[(2S)-1-[[(2S)-1-[(2R,2'S)-2'-cyano-3-oxospiro[4,5-dihydro-1,4-benzoxazepine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-methylamino]-3-cyclopropyl-1-oxopropan-2-yl]-4-fluorobenzamide (CID 171733333) is N-[(2S)-1-[[(2S)-1-[(2R,2'S)-2'-cyano-3-oxospiro[4,5-dihydro-1,4-benzoxazepine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-methylamino]-3-cyclopropyl-1-oxopropan-2-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[(2S)-1-[[(2S)-1-[(2R,2'S)-2'-cyano-3-oxospiro[4,5-dihydro-1,4-benzoxazepine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-methylamino]-3-cyclopropyl-1-oxopropan-2-yl]-4-fluorobenzamide?
The canonical SMILES for N-[(2S)-1-[[(2S)-1-[(2R,2'S)-2'-cyano-3-oxospiro[4,5-dihydro-1,4-benzoxazepine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-methylamino]-3-cyclopropyl-1-oxopropan-2-yl]-4-fluorobenzamide is CN(C(=O)[C@H](CC1CC1)NC(=O)c1ccc(F)cc1)[C@@H](CC1CC1)C(=O)N1C[C@@]2(C[C@H]1C#N)Oc1ccccc1CNC2=O.
What is the InChIKey of N-[(2S)-1-[[(2S)-1-[(2R,2'S)-2'-cyano-3-oxospiro[4,5-dihydro-1,4-benzoxazepine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-methylamino]-3-cyclopropyl-1-oxopropan-2-yl]-4-fluorobenzamide?
The InChIKey is NTESWXISTSJUDG-CLFOAKAGSA-N. The full InChI is InChI=1S/C33H36FN5O5/c1-38(30(41)26(14-20-6-7-20)37-29(40)22-10-12-24(34)13-11-22)27(15-21-8-9-21)31(42)39-19-33(16-25(39)17-35)32(43)36-18-23-4-2-3-5-28(23)44-33/h2-5,10-13,20-21,25-27H,6-9,14-16,18-19H2,1H3,(H,36,43)(H,37,40)/t25-,26-,27-,33+/m0/s1.
What are the key properties of N-[(2S)-1-[[(2S)-1-[(2R,2'S)-2'-cyano-3-oxospiro[4,5-dihydro-1,4-benzoxazepine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-methylamino]-3-cyclopropyl-1-oxopropan-2-yl]-4-fluorobenzamide?
N-[(2S)-1-[[(2S)-1-[(2R,2'S)-2'-cyano-3-oxospiro[4,5-dihydro-1,4-benzoxazepine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-methylamino]-3-cyclopropyl-1-oxopropan-2-yl]-4-fluorobenzamide has a molecular weight of 601.68 g/mol, XLogP of 2.92, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2S)-1-[(2R,2'S)-2'-cyano-3-oxospiro[4,5-dihydro-1,4-benzoxazepine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-methylamino]-3-cyclopropyl-1-oxopropan-2-yl]-4-fluorobenzamide is sourced from PubChem (CID 171733333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).