(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

C31H34F3N5O6S — CID 164933799

IUPAC(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
SMILES[H]/N=C(/n1ccc([C@H](c2ccc(C)c(CN3C[C@]4(CCOC4)Oc4ncccc4S3(=O)=O)c2)C(C)(C)C(=O)O)c(C)/c1=N\[H])C(F)(F)F
InChIInChI=1S/C31H34F3N5O6S/c1-18-7-8-20(24(29(3,4)28(40)41)22-9-12-39(25(35)19(22)2)27(36)31(32,33)34)14-21(18)15-38-16-30(10-13-44-17-30)45-26-23(46(38,42)43)6-5-11-37-26/h5-9,11-12,14,24,35-36H,10,13,15-17H2,1-4H3,(H,40,41)/b35-25+,36-27+/t24-,30-/m0/s1
InChIKeyWOLSRSGUHCVDLV-AEROOLBDSA-N
MW661.70 g/mol
LogP4.35
Rot. Bonds6

About (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

(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 (PubChem CID 164933799) has the molecular formula C31H34F3N5O6S and a molecular weight of 661.70 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID164933799
Molecular FormulaC31H34F3N5O6S
Molecular Weight661.70 g/mol
Exact Mass661.22
IUPAC Name(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
SMILES[H]/N=C(/n1ccc([C@H](c2ccc(C)c(CN3C[C@]4(CCOC4)Oc4ncccc4S3(=O)=O)c2)C(C)(C)C(=O)O)c(C)/c1=N\[H])C(F)(F)F
InChIInChI=1S/C31H34F3N5O6S/c1-18-7-8-20(24(29(3,4)28(40)41)22-9-12-39(25(35)19(22)2)27(36)31(32,33)34)14-21(18)15-38-16-30(10-13-44-17-30)45-26-23(46(38,42)43)6-5-11-37-26/h5-9,11-12,14,24,35-36H,10,13,15-17H2,1-4H3,(H,40,41)/b35-25+,36-27+/t24-,30-/m0/s1
InChIKeyWOLSRSGUHCVDLV-AEROOLBDSA-N
XLogP4.35
TPSA158.66 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.70
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

US10144731, Example 84
CID 122653429
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-[3-[(8-carbamoyl-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-4-methylphenyl]-3-[1-(2,2-difluoroethanimidoyl)-2-imino-3-methyl-4-pyridinyl]propanoic acid
CID 146413280
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
(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
ethyl 3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]phenyl]-3-(1-methyl-2-oxo-4-pyridinyl)propanoate
CID 122653441
3-[4-Methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]phenyl]-3-(1-methyl-2-oxo-4-pyridinyl)propanoic acid
CID 123608390
3-[3-[(1,1-Dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-methyl-2-oxo-4-pyridinyl)propanoic acid
CID 137386790
(Z)-6-amino-7-[amino(ethyl)amino]-3-[3-[(1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]hept-6-enoic acid;ethane
CID 144867468
3-[3-[(1,1-dihydroxy-8-methylspiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
CID 146405199
2,2-dimethyl-3-[4-methyl-3-[(8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]phenyl]propanoic acid
CID 146405200
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 146405209

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [H]/N=C(/n1ccc([C@H](c2ccc(C)c(CN3C[C@]4(CCOC4)Oc4ncccc4S3(=O)=O)c2)C(C)(C)C(=O)O)c(C)/c1=N\[H])C(F)(F)F.
What is the InChIKey of (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?
The InChIKey is WOLSRSGUHCVDLV-AEROOLBDSA-N. The full InChI is InChI=1S/C31H34F3N5O6S/c1-18-7-8-20(24(29(3,4)28(40)41)22-9-12-39(25(35)19(22)2)27(36)31(32,33)34)14-21(18)15-38-16-30(10-13-44-17-30)45-26-23(46(38,42)43)6-5-11-37-26/h5-9,11-12,14,24,35-36H,10,13,15-17H2,1-4H3,(H,40,41)/b35-25+,36-27+/t24-,30-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 661.70 g/mol, XLogP of 4.35, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 164933799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).