(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

C28H30F5N5O5 — CID 171732758

IUPAC(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
SMILESCN(C(=O)[C@H](CC1CCC1)NC(=O)C(F)(F)F)[C@@H](CC1CC1)C(=O)N1C[C@@]2(C[C@H]1C#N)Oc1cc(F)cc(F)c1NC2=O
InChIInChI=1S/C28H30F5N5O5/c1-37(23(39)19(7-14-3-2-4-14)35-26(42)28(31,32)33)20(8-15-5-6-15)24(40)38-13-27(11-17(38)12-34)25(41)36-22-18(30)9-16(29)10-21(22)43-27/h9-10,14-15,17,19-20H,2-8,11,13H2,1H3,(H,35,42)(H,36,41)/t17-,19-,20-,27+/m0/s1
InChIKeyRPXDZASDSIPKTN-YHJUWXHWSA-N
MW611.57 g/mol
LogP3.02
Rot. Bonds8

About (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

(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 (PubChem CID 171732758) has the molecular formula C28H30F5N5O5 and a molecular weight of 611.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID171732758
Molecular FormulaC28H30F5N5O5
Molecular Weight611.57 g/mol
Exact Mass611.22
IUPAC Name(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
SMILESCN(C(=O)[C@H](CC1CCC1)NC(=O)C(F)(F)F)[C@@H](CC1CC1)C(=O)N1C[C@@]2(C[C@H]1C#N)Oc1cc(F)cc(F)c1NC2=O
InChIInChI=1S/C28H30F5N5O5/c1-37(23(39)19(7-14-3-2-4-14)35-26(42)28(31,32)33)20(8-15-5-6-15)24(40)38-13-27(11-17(38)12-34)25(41)36-22-18(30)9-16(29)10-21(22)43-27/h9-10,14-15,17,19-20H,2-8,11,13H2,1H3,(H,35,42)(H,36,41)/t17-,19-,20-,27+/m0/s1
InChIKeyRPXDZASDSIPKTN-YHJUWXHWSA-N
XLogP3.02
TPSA131.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.57
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN(C(=O)[C@H](CC1CCC1)NC(=O)C(F)(F)F)[C@@H](CC1CC1)C(=O)N1C[C@@]2(C[C@H]1C#N)Oc1cc(F)cc(F)c1NC2=O.
What is the InChIKey of (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?
The InChIKey is RPXDZASDSIPKTN-YHJUWXHWSA-N. The full InChI is InChI=1S/C28H30F5N5O5/c1-37(23(39)19(7-14-3-2-4-14)35-26(42)28(31,32)33)20(8-15-5-6-15)24(40)38-13-27(11-17(38)12-34)25(41)36-22-18(30)9-16(29)10-21(22)43-27/h9-10,14-15,17,19-20H,2-8,11,13H2,1H3,(H,35,42)(H,36,41)/t17-,19-,20-,27+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 611.57 g/mol, XLogP of 3.02, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 171732758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).