(4S)-4-[3-[[(4S)-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-oxolane]-2-yl]methyl]-4-methylphenyl]-4-[2-imino-3-methyl-1-(2,2,2-trifluoroethanimidoyl)-4-pyridinyl]-3,3-dimethylbutan-2-one

C32H36F3N5O5S — CID 167566603

IUPAC(4S)-4-[3-[[(4S)-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-oxolane]-2-yl]methyl]-4-methylphenyl]-4-[2-imino-3-methyl-1-(2,2,2-trifluoroethanimidoyl)-4-pyridinyl]-3,3-dimethylbutan-2-one
SMILES[H]/N=C(/n1ccc([C@H](c2ccc(C)c(CN3C[C@]4(CCOC4)Oc4ncccc4S3(=O)=O)c2)C(C)(C)C(C)=O)c(C)/c1=N\[H])C(F)(F)F
InChIInChI=1S/C32H36F3N5O5S/c1-19-8-9-22(26(30(4,5)21(3)41)24-10-13-40(27(36)20(24)2)29(37)32(33,34)35)15-23(19)16-39-17-31(11-14-44-18-31)45-28-25(46(39,42)43)7-6-12-38-28/h6-10,12-13,15,26,36-37H,11,14,16-18H2,1-5H3/b36-27+,37-29+/t26-,31-/m0/s1
InChIKeyFJBUBHVRLBAQCG-QMPRCBANSA-N
MW659.73 g/mol
LogP4.86
Rot. Bonds6

About (4S)-4-[3-[[(4S)-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-oxolane]-2-yl]methyl]-4-methylphenyl]-4-[2-imino-3-methyl-1-(2,2,2-trifluoroethanimidoyl)-4-pyridinyl]-3,3-dimethylbutan-2-one

(4S)-4-[3-[[(4S)-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-oxolane]-2-yl]methyl]-4-methylphenyl]-4-[2-imino-3-methyl-1-(2,2,2-trifluoroethanimidoyl)-4-pyridinyl]-3,3-dimethylbutan-2-one (PubChem CID 167566603) has the molecular formula C32H36F3N5O5S and a molecular weight of 659.73 g/mol. Its IUPAC name is (4S)-4-[3-[[(4S)-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-oxolane]-2-yl]methyl]-4-methylphenyl]-4-[2-imino-3-methyl-1-(2,2,2-trifluoroethanimidoyl)-4-pyridinyl]-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name(4S)-4-[3-[[(4S)-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-oxolane]-2-yl]methyl]-4-methylphenyl]-4-[2-imino-3-methyl-1-(2,2,2-trifluoroethanimidoyl)-4-pyridinyl]-3,3-dimethylbutan-2-one
PubChem CID167566603
Molecular FormulaC32H36F3N5O5S
Molecular Weight659.73 g/mol
Exact Mass659.24
IUPAC Name(4S)-4-[3-[[(4S)-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-oxolane]-2-yl]methyl]-4-methylphenyl]-4-[2-imino-3-methyl-1-(2,2,2-trifluoroethanimidoyl)-4-pyridinyl]-3,3-dimethylbutan-2-one
SMILES[H]/N=C(/n1ccc([C@H](c2ccc(C)c(CN3C[C@]4(CCOC4)Oc4ncccc4S3(=O)=O)c2)C(C)(C)C(C)=O)c(C)/c1=N\[H])C(F)(F)F
InChIInChI=1S/C32H36F3N5O5S/c1-19-8-9-22(26(30(4,5)21(3)41)24-10-13-40(27(36)20(24)2)29(37)32(33,34)35)15-23(19)16-39-17-31(11-14-44-18-31)45-28-25(46(39,42)43)7-6-12-38-28/h6-10,12-13,15,26,36-37H,11,14,16-18H2,1-5H3/b36-27+,37-29+/t26-,31-/m0/s1
InChIKeyFJBUBHVRLBAQCG-QMPRCBANSA-N
XLogP4.86
TPSA138.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.73
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (4S)-4-[3-[[(4S)-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-oxolane]-2-yl]methyl]-4-methylphenyl]-4-[2-imino-3-methyl-1-(2,2,2-trifluoroethanimidoyl)-4-pyridinyl]-3,3-dimethylbutan-2-one with MolForge

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Related Compounds

3-[1-(2,2-difluoroethanimidoyl)-2-imino-3-methyl-4-pyridinyl]-3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
CID 146412961
3-[4-cyano-3-[(8-methyl-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]phenyl]-3-[2-imino-3-methyl-1-(2,2,2-trifluoroethanimidoyl)-4-pyridinyl]propanoic acid
CID 146413372
1-(2,2-Difluoropropanimidoyl)-4-[1-[3-[(4-ethyl-1-methylidene-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-methylbut-3-enyl]pyridin-2-imine;ethane
CID 153536811
(3S)-3-[3-[[(4S)-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-oxolane]-2-yl]methyl]-4-methylphenyl]-3-[2-imino-3-methyl-1-(2,2,2-trifluoroethanimidoyl)-4-pyridinyl]-2,2-dimethylpropanoic acid
CID 164933799
1-(2,2-Difluoropropanimidoyl)-4-[1-[3-[(4-ethyl-1-methylidene-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-methylbut-3-enyl]pyridin-2-imine
CID 153536812

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[3-[[(4S)-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-oxolane]-2-yl]methyl]-4-methylphenyl]-4-[2-imino-3-methyl-1-(2,2,2-trifluoroethanimidoyl)-4-pyridinyl]-3,3-dimethylbutan-2-one?
The IUPAC name of (4S)-4-[3-[[(4S)-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-oxolane]-2-yl]methyl]-4-methylphenyl]-4-[2-imino-3-methyl-1-(2,2,2-trifluoroethanimidoyl)-4-pyridinyl]-3,3-dimethylbutan-2-one (CID 167566603) is (4S)-4-[3-[[(4S)-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-oxolane]-2-yl]methyl]-4-methylphenyl]-4-[2-imino-3-methyl-1-(2,2,2-trifluoroethanimidoyl)-4-pyridinyl]-3,3-dimethylbutan-2-one.
What is the SMILES notation for (4S)-4-[3-[[(4S)-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-oxolane]-2-yl]methyl]-4-methylphenyl]-4-[2-imino-3-methyl-1-(2,2,2-trifluoroethanimidoyl)-4-pyridinyl]-3,3-dimethylbutan-2-one?
The canonical SMILES for (4S)-4-[3-[[(4S)-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-oxolane]-2-yl]methyl]-4-methylphenyl]-4-[2-imino-3-methyl-1-(2,2,2-trifluoroethanimidoyl)-4-pyridinyl]-3,3-dimethylbutan-2-one is [H]/N=C(/n1ccc([C@H](c2ccc(C)c(CN3C[C@]4(CCOC4)Oc4ncccc4S3(=O)=O)c2)C(C)(C)C(C)=O)c(C)/c1=N\[H])C(F)(F)F.
What is the InChIKey of (4S)-4-[3-[[(4S)-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-oxolane]-2-yl]methyl]-4-methylphenyl]-4-[2-imino-3-methyl-1-(2,2,2-trifluoroethanimidoyl)-4-pyridinyl]-3,3-dimethylbutan-2-one?
The InChIKey is FJBUBHVRLBAQCG-QMPRCBANSA-N. The full InChI is InChI=1S/C32H36F3N5O5S/c1-19-8-9-22(26(30(4,5)21(3)41)24-10-13-40(27(36)20(24)2)29(37)32(33,34)35)15-23(19)16-39-17-31(11-14-44-18-31)45-28-25(46(39,42)43)7-6-12-38-28/h6-10,12-13,15,26,36-37H,11,14,16-18H2,1-5H3/b36-27+,37-29+/t26-,31-/m0/s1.
What are the key properties of (4S)-4-[3-[[(4S)-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-oxolane]-2-yl]methyl]-4-methylphenyl]-4-[2-imino-3-methyl-1-(2,2,2-trifluoroethanimidoyl)-4-pyridinyl]-3,3-dimethylbutan-2-one?
(4S)-4-[3-[[(4S)-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-oxolane]-2-yl]methyl]-4-methylphenyl]-4-[2-imino-3-methyl-1-(2,2,2-trifluoroethanimidoyl)-4-pyridinyl]-3,3-dimethylbutan-2-one has a molecular weight of 659.73 g/mol, XLogP of 4.86, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[3-[[(4S)-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-oxolane]-2-yl]methyl]-4-methylphenyl]-4-[2-imino-3-methyl-1-(2,2,2-trifluoroethanimidoyl)-4-pyridinyl]-3,3-dimethylbutan-2-one is sourced from PubChem (CID 167566603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).