2-[[[[(2R,3S,5R,6S)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-yl]amino]-(methoxymethyl)phosphoryl]amino]-2,3-dimethylbutanoic acid

C26H35F5N5O7PS — CID 174940190

IUPAC2-[[[[(2R,3S,5R,6S)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-yl]amino]-(methoxymethyl)phosphoryl]amino]-2,3-dimethylbutanoic acid
SMILESCOCP(=O)(N[C@H]1C[C@@H](N2Cc3cn(S(C)(=O)=O)nc3C2)[C@@H](C(F)(F)F)O[C@@H]1c1cc(F)ccc1F)NC(C)(C(=O)O)C(C)C
InChIInChI=1S/C26H35F5N5O7PS/c1-14(2)25(3,24(37)38)34-44(39,13-42-4)33-19-9-21(35-10-15-11-36(45(5,40)41)32-20(15)12-35)23(26(29,30)31)43-22(19)17-8-16(27)6-7-18(17)28/h6-8,11,14,19,21-23H,9-10,12-13H2,1-5H3,(H,37,38)(H2,33,34,39)/t19-,21+,22+,23-,25?,44?/m0/s1
InChIKeyZNBKTADFJRMHRH-JKGHRNOWSA-N
MW687.62 g/mol
LogP3.59
Rot. Bonds11

About 2-[[[[(2R,3S,5R,6S)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-yl]amino]-(methoxymethyl)phosphoryl]amino]-2,3-dimethylbutanoic acid

2-[[[[(2R,3S,5R,6S)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-yl]amino]-(methoxymethyl)phosphoryl]amino]-2,3-dimethylbutanoic acid (PubChem CID 174940190) has the molecular formula C26H35F5N5O7PS and a molecular weight of 687.62 g/mol. Its IUPAC name is 2-[[[[(2R,3S,5R,6S)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-yl]amino]-(methoxymethyl)phosphoryl]amino]-2,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[[[[(2R,3S,5R,6S)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-yl]amino]-(methoxymethyl)phosphoryl]amino]-2,3-dimethylbutanoic acid
PubChem CID174940190
Molecular FormulaC26H35F5N5O7PS
Molecular Weight687.62 g/mol
Exact Mass687.19
IUPAC Name2-[[[[(2R,3S,5R,6S)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-yl]amino]-(methoxymethyl)phosphoryl]amino]-2,3-dimethylbutanoic acid
SMILESCOCP(=O)(N[C@H]1C[C@@H](N2Cc3cn(S(C)(=O)=O)nc3C2)[C@@H](C(F)(F)F)O[C@@H]1c1cc(F)ccc1F)NC(C)(C(=O)O)C(C)C
InChIInChI=1S/C26H35F5N5O7PS/c1-14(2)25(3,24(37)38)34-44(39,13-42-4)33-19-9-21(35-10-15-11-36(45(5,40)41)32-20(15)12-35)23(26(29,30)31)43-22(19)17-8-16(27)6-7-18(17)28/h6-8,11,14,19,21-23H,9-10,12-13H2,1-5H3,(H,37,38)(H2,33,34,39)/t19-,21+,22+,23-,25?,44?/m0/s1
InChIKeyZNBKTADFJRMHRH-JKGHRNOWSA-N
XLogP3.59
TPSA152.09 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500687.62
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[[[[(2R,3S,5R,6S)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-yl]amino]-(methoxymethyl)phosphoryl]amino]-2,3-dimethylbutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[[[(2R,3S,5R,6S)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-yl]amino]-(methoxymethyl)phosphoryl]amino]-2,3-dimethylbutanoic acid?
The IUPAC name of 2-[[[[(2R,3S,5R,6S)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-yl]amino]-(methoxymethyl)phosphoryl]amino]-2,3-dimethylbutanoic acid (CID 174940190) is 2-[[[[(2R,3S,5R,6S)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-yl]amino]-(methoxymethyl)phosphoryl]amino]-2,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[[[[(2R,3S,5R,6S)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-yl]amino]-(methoxymethyl)phosphoryl]amino]-2,3-dimethylbutanoic acid?
The canonical SMILES for 2-[[[[(2R,3S,5R,6S)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-yl]amino]-(methoxymethyl)phosphoryl]amino]-2,3-dimethylbutanoic acid is COCP(=O)(N[C@H]1C[C@@H](N2Cc3cn(S(C)(=O)=O)nc3C2)[C@@H](C(F)(F)F)O[C@@H]1c1cc(F)ccc1F)NC(C)(C(=O)O)C(C)C.
What is the InChIKey of 2-[[[[(2R,3S,5R,6S)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-yl]amino]-(methoxymethyl)phosphoryl]amino]-2,3-dimethylbutanoic acid?
The InChIKey is ZNBKTADFJRMHRH-JKGHRNOWSA-N. The full InChI is InChI=1S/C26H35F5N5O7PS/c1-14(2)25(3,24(37)38)34-44(39,13-42-4)33-19-9-21(35-10-15-11-36(45(5,40)41)32-20(15)12-35)23(26(29,30)31)43-22(19)17-8-16(27)6-7-18(17)28/h6-8,11,14,19,21-23H,9-10,12-13H2,1-5H3,(H,37,38)(H2,33,34,39)/t19-,21+,22+,23-,25?,44?/m0/s1.
What are the key properties of 2-[[[[(2R,3S,5R,6S)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-yl]amino]-(methoxymethyl)phosphoryl]amino]-2,3-dimethylbutanoic acid?
2-[[[[(2R,3S,5R,6S)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-yl]amino]-(methoxymethyl)phosphoryl]amino]-2,3-dimethylbutanoic acid has a molecular weight of 687.62 g/mol, XLogP of 3.59, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[[(2R,3S,5R,6S)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-yl]amino]-(methoxymethyl)phosphoryl]amino]-2,3-dimethylbutanoic acid is sourced from PubChem (CID 174940190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).