5-O-tert-butyl 1-O-methyl (2S)-2-[[5-[(2-oxo-1,3-dihydroindol-4-yl)methylcarbamoyl]-3-(trifluoromethyl)thiophene-2-carbonyl]amino]pentanedioate;methane;methyl (2S)-3-amino-2-[[5-[(2-oxo-1,3-dihydroindol-4-yl)methylcarbamoyl]-3-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoate;2,2,2-trifluoroacetic acid

C52H64F9N7O14S2 — CID 161371245

IUPAC5-O-tert-butyl 1-O-methyl (2S)-2-[[5-[(2-oxo-1,3-dihydroindol-4-yl)methylcarbamoyl]-3-(trifluoromethyl)thiophene-2-carbonyl]amino]pentanedioate;methane;methyl (2S)-3-amino-2-[[5-[(2-oxo-1,3-dihydroindol-4-yl)methylcarbamoyl]-3-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoate;2,2,2-trifluoroacetic acid
SMILESC.C.C.C.COC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c1sc(C(=O)NCc2cccc3c2CC(=O)N3)cc1C(F)(F)F.COC(=O)[C@H](CN)NC(=O)c1sc(C(=O)NCc2cccc3c2CC(=O)N3)cc1C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C26H28F3N3O7S.C20H19F3N4O5S.C2HF3O2.4CH4/c1-25(2,3)39-20(34)9-8-17(24(37)38-4)32-23(36)21-15(26(27,28)29)11-18(40-21)22(35)30-12-13-6-5-7-16-14(13)10-19(33)31-16;1-32-19(31)13(7-24)27-18(30)16-11(20(21,22)23)6-14(33-16)17(29)25-8-9-3-2-4-12-10(9)5-15(28)26-12;3-2(4,5)1(6)7;;;;/h5-7,11,17H,8-10,12H2,1-4H3,(H,30,35)(H,31,33)(H,32,36);2-4,6,13H,5,7-8,24H2,1H3,(H,25,29)(H,26,28)(H,27,30);(H,6,7);4*1H4/t17-;13-;;;;;/m00...../s1
InChIKeyXCYFFCSAMRAIJU-LJMMKICTSA-N
MW1246.23 g/mol
LogP8.18
Rot. Bonds16

About 5-O-tert-butyl 1-O-methyl (2S)-2-[[5-[(2-oxo-1,3-dihydroindol-4-yl)methylcarbamoyl]-3-(trifluoromethyl)thiophene-2-carbonyl]amino]pentanedioate;methane;methyl (2S)-3-amino-2-[[5-[(2-oxo-1,3-dihydroindol-4-yl)methylcarbamoyl]-3-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoate;2,2,2-trifluoroacetic acid

5-O-tert-butyl 1-O-methyl (2S)-2-[[5-[(2-oxo-1,3-dihydroindol-4-yl)methylcarbamoyl]-3-(trifluoromethyl)thiophene-2-carbonyl]amino]pentanedioate;methane;methyl (2S)-3-amino-2-[[5-[(2-oxo-1,3-dihydroindol-4-yl)methylcarbamoyl]-3-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoate;2,2,2-trifluoroacetic acid (PubChem CID 161371245) has the molecular formula C52H64F9N7O14S2 and a molecular weight of 1246.23 g/mol. Its IUPAC name is 5-O-tert-butyl 1-O-methyl (2S)-2-[[5-[(2-oxo-1,3-dihydroindol-4-yl)methylcarbamoyl]-3-(trifluoromethyl)thiophene-2-carbonyl]amino]pentanedioate;methane;methyl (2S)-3-amino-2-[[5-[(2-oxo-1,3-dihydroindol-4-yl)methylcarbamoyl]-3-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-O-tert-butyl 1-O-methyl (2S)-2-[[5-[(2-oxo-1,3-dihydroindol-4-yl)methylcarbamoyl]-3-(trifluoromethyl)thiophene-2-carbonyl]amino]pentanedioate;methane;methyl (2S)-3-amino-2-[[5-[(2-oxo-1,3-dihydroindol-4-yl)methylcarbamoyl]-3-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoate;2,2,2-trifluoroacetic acid
PubChem CID161371245
Molecular FormulaC52H64F9N7O14S2
Molecular Weight1246.23 g/mol
Exact Mass1245.38
IUPAC Name5-O-tert-butyl 1-O-methyl (2S)-2-[[5-[(2-oxo-1,3-dihydroindol-4-yl)methylcarbamoyl]-3-(trifluoromethyl)thiophene-2-carbonyl]amino]pentanedioate;methane;methyl (2S)-3-amino-2-[[5-[(2-oxo-1,3-dihydroindol-4-yl)methylcarbamoyl]-3-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoate;2,2,2-trifluoroacetic acid
SMILESC.C.C.C.COC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c1sc(C(=O)NCc2cccc3c2CC(=O)N3)cc1C(F)(F)F.COC(=O)[C@H](CN)NC(=O)c1sc(C(=O)NCc2cccc3c2CC(=O)N3)cc1C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C26H28F3N3O7S.C20H19F3N4O5S.C2HF3O2.4CH4/c1-25(2,3)39-20(34)9-8-17(24(37)38-4)32-23(36)21-15(26(27,28)29)11-18(40-21)22(35)30-12-13-6-5-7-16-14(13)10-19(33)31-16;1-32-19(31)13(7-24)27-18(30)16-11(20(21,22)23)6-14(33-16)17(29)25-8-9-3-2-4-12-10(9)5-15(28)26-12;3-2(4,5)1(6)7;;;;/h5-7,11,17H,8-10,12H2,1-4H3,(H,30,35)(H,31,33)(H,32,36);2-4,6,13H,5,7-8,24H2,1H3,(H,25,29)(H,26,28)(H,27,30);(H,6,7);4*1H4/t17-;13-;;;;;/m00...../s1
InChIKeyXCYFFCSAMRAIJU-LJMMKICTSA-N
XLogP8.18
TPSA316.82 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms84
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001246.23
LogP ≤ 58.18
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 5-O-tert-butyl 1-O-methyl (2S)-2-[[5-[(2-oxo-1,3-dihydroindol-4-yl)methylcarbamoyl]-3-(trifluoromethyl)thiophene-2-carbonyl]amino]pentanedioate;methane;methyl (2S)-3-amino-2-[[5-[(2-oxo-1,3-dihydroindol-4-yl)methylcarbamoyl]-3-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoate;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

methyl (2S)-3-amino-2-[[5-[(2-oxo-1,3-dihydroindol-4-yl)methylcarbamoyl]-3-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoate;2,2,2-trifluoroacetic acid
CID 86671262
methyl 2-[[3-methyl-5-[(2-oxo-1,3-dihydroindol-4-yl)methylcarbamoyl]thiophene-2-carbonyl]amino]-3-[(2,4,5-trimethyl-4-propan-2-ylhexan-2-yl)oxycarbonylamino]propanoate
CID 123732038
methyl (2S)-3-amino-2-[[3-ethyl-5-[(3-hydroxyphenyl)methylcarbamoyl]thiophene-2-carbonyl]amino]propanoate;methyl (2S)-2-[[3-ethyl-5-[(3-hydroxyphenyl)methylcarbamoyl]thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;2,2,2-trifluoroacetic acid
CID 159319847
methyl (2S)-3-amino-2-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-propan-2-ylthiophene-2-carbonyl]amino]propanoate;methyl (2S)-2-[[5-[(3-hydroxyphenyl)methylcarbamoyl]-3-propan-2-ylthiophene-2-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate;2,2,2-trifluoroacetic acid
CID 160627297
4-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]benzoic acid
CID 10884038
(2R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(thiophene-2-carbonylamino)pentanoic acid
CID 106931658
2-oxo-N-[[2-piperidin-1-yl-4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroindole-4-carboxamide
CID 141308973
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylpentanoate
CID 15624897
5-O-benzyl 1-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 11792241
5-O-benzyl 1-O-methyl (2R)-2-[3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoylamino]pentanedioate
CID 10578952
tert-butyl 4-[[4-(4-aminophenyl)benzoyl]amino]-5-(benzylamino)-5-oxopentanoate
CID 67333000
dimethyl (2S)-2-[(4,5-dichlorothiophene-2-carbonyl)amino]pentanedioate
CID 156517255

Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 1-O-methyl (2S)-2-[[5-[(2-oxo-1,3-dihydroindol-4-yl)methylcarbamoyl]-3-(trifluoromethyl)thiophene-2-carbonyl]amino]pentanedioate;methane;methyl (2S)-3-amino-2-[[5-[(2-oxo-1,3-dihydroindol-4-yl)methylcarbamoyl]-3-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoate;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-O-tert-butyl 1-O-methyl (2S)-2-[[5-[(2-oxo-1,3-dihydroindol-4-yl)methylcarbamoyl]-3-(trifluoromethyl)thiophene-2-carbonyl]amino]pentanedioate;methane;methyl (2S)-3-amino-2-[[5-[(2-oxo-1,3-dihydroindol-4-yl)methylcarbamoyl]-3-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoate;2,2,2-trifluoroacetic acid (CID 161371245) is 5-O-tert-butyl 1-O-methyl (2S)-2-[[5-[(2-oxo-1,3-dihydroindol-4-yl)methylcarbamoyl]-3-(trifluoromethyl)thiophene-2-carbonyl]amino]pentanedioate;methane;methyl (2S)-3-amino-2-[[5-[(2-oxo-1,3-dihydroindol-4-yl)methylcarbamoyl]-3-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-O-tert-butyl 1-O-methyl (2S)-2-[[5-[(2-oxo-1,3-dihydroindol-4-yl)methylcarbamoyl]-3-(trifluoromethyl)thiophene-2-carbonyl]amino]pentanedioate;methane;methyl (2S)-3-amino-2-[[5-[(2-oxo-1,3-dihydroindol-4-yl)methylcarbamoyl]-3-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-O-tert-butyl 1-O-methyl (2S)-2-[[5-[(2-oxo-1,3-dihydroindol-4-yl)methylcarbamoyl]-3-(trifluoromethyl)thiophene-2-carbonyl]amino]pentanedioate;methane;methyl (2S)-3-amino-2-[[5-[(2-oxo-1,3-dihydroindol-4-yl)methylcarbamoyl]-3-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoate;2,2,2-trifluoroacetic acid is C.C.C.C.COC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c1sc(C(=O)NCc2cccc3c2CC(=O)N3)cc1C(F)(F)F.COC(=O)[C@H](CN)NC(=O)c1sc(C(=O)NCc2cccc3c2CC(=O)N3)cc1C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 5-O-tert-butyl 1-O-methyl (2S)-2-[[5-[(2-oxo-1,3-dihydroindol-4-yl)methylcarbamoyl]-3-(trifluoromethyl)thiophene-2-carbonyl]amino]pentanedioate;methane;methyl (2S)-3-amino-2-[[5-[(2-oxo-1,3-dihydroindol-4-yl)methylcarbamoyl]-3-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoate;2,2,2-trifluoroacetic acid?
The InChIKey is XCYFFCSAMRAIJU-LJMMKICTSA-N. The full InChI is InChI=1S/C26H28F3N3O7S.C20H19F3N4O5S.C2HF3O2.4CH4/c1-25(2,3)39-20(34)9-8-17(24(37)38-4)32-23(36)21-15(26(27,28)29)11-18(40-21)22(35)30-12-13-6-5-7-16-14(13)10-19(33)31-16;1-32-19(31)13(7-24)27-18(30)16-11(20(21,22)23)6-14(33-16)17(29)25-8-9-3-2-4-12-10(9)5-15(28)26-12;3-2(4,5)1(6)7;;;;/h5-7,11,17H,8-10,12H2,1-4H3,(H,30,35)(H,31,33)(H,32,36);2-4,6,13H,5,7-8,24H2,1H3,(H,25,29)(H,26,28)(H,27,30);(H,6,7);4*1H4/t17-;13-;;;;;/m00...../s1.
What are the key properties of 5-O-tert-butyl 1-O-methyl (2S)-2-[[5-[(2-oxo-1,3-dihydroindol-4-yl)methylcarbamoyl]-3-(trifluoromethyl)thiophene-2-carbonyl]amino]pentanedioate;methane;methyl (2S)-3-amino-2-[[5-[(2-oxo-1,3-dihydroindol-4-yl)methylcarbamoyl]-3-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoate;2,2,2-trifluoroacetic acid?
5-O-tert-butyl 1-O-methyl (2S)-2-[[5-[(2-oxo-1,3-dihydroindol-4-yl)methylcarbamoyl]-3-(trifluoromethyl)thiophene-2-carbonyl]amino]pentanedioate;methane;methyl (2S)-3-amino-2-[[5-[(2-oxo-1,3-dihydroindol-4-yl)methylcarbamoyl]-3-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoate;2,2,2-trifluoroacetic acid has a molecular weight of 1246.23 g/mol, XLogP of 8.18, 16 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 1-O-methyl (2S)-2-[[5-[(2-oxo-1,3-dihydroindol-4-yl)methylcarbamoyl]-3-(trifluoromethyl)thiophene-2-carbonyl]amino]pentanedioate;methane;methyl (2S)-3-amino-2-[[5-[(2-oxo-1,3-dihydroindol-4-yl)methylcarbamoyl]-3-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 161371245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).