(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

C28H30F5N5O5 — CID 171733123

IUPAC(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
SMILESCN(C(=O)[C@H](CC1CC1)NC(=O)C(F)(F)F)[C@@H](CC1CC1)C(=O)N1C[C@@]2(C[C@H]1C#N)Oc1cc(F)cc(F)c1CNC2=O
InChIInChI=1S/C28H30F5N5O5/c1-37(23(39)20(6-14-2-3-14)36-26(42)28(31,32)33)21(7-15-4-5-15)24(40)38-13-27(10-17(38)11-34)25(41)35-12-18-19(30)8-16(29)9-22(18)43-27/h8-9,14-15,17,20-21H,2-7,10,12-13H2,1H3,(H,35,41)(H,36,42)/t17-,20-,21-,27+/m0/s1
InChIKeyDUFYCTYMKSCSSM-ZQIVTODISA-N
MW611.57 g/mol
LogP2.31
Rot. Bonds8

About (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

(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 (PubChem CID 171733123) 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-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.

Molecular Properties

Compound Name(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
PubChem CID171733123
Molecular FormulaC28H30F5N5O5
Molecular Weight611.57 g/mol
Exact Mass611.22
IUPAC Name(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
SMILESCN(C(=O)[C@H](CC1CC1)NC(=O)C(F)(F)F)[C@@H](CC1CC1)C(=O)N1C[C@@]2(C[C@H]1C#N)Oc1cc(F)cc(F)c1CNC2=O
InChIInChI=1S/C28H30F5N5O5/c1-37(23(39)20(6-14-2-3-14)36-26(42)28(31,32)33)21(7-15-4-5-15)24(40)38-13-27(10-17(38)11-34)25(41)35-12-18-19(30)8-16(29)9-22(18)43-27/h8-9,14-15,17,20-21H,2-7,10,12-13H2,1H3,(H,35,41)(H,36,42)/t17-,20-,21-,27+/m0/s1
InChIKeyDUFYCTYMKSCSSM-ZQIVTODISA-N
XLogP2.31
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 ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN(C(=O)[C@H](CC1CC1)NC(=O)C(F)(F)F)[C@@H](CC1CC1)C(=O)N1C[C@@]2(C[C@H]1C#N)Oc1cc(F)cc(F)c1CNC2=O.
What is the InChIKey of (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?
The InChIKey is DUFYCTYMKSCSSM-ZQIVTODISA-N. The full InChI is InChI=1S/C28H30F5N5O5/c1-37(23(39)20(6-14-2-3-14)36-26(42)28(31,32)33)21(7-15-4-5-15)24(40)38-13-27(10-17(38)11-34)25(41)35-12-18-19(30)8-16(29)9-22(18)43-27/h8-9,14-15,17,20-21H,2-7,10,12-13H2,1H3,(H,35,41)(H,36,42)/t17-,20-,21-,27+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 611.57 g/mol, XLogP of 2.31, 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-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 is sourced from PubChem (CID 171733123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).