tert-butyl 3-[[2-(5-hydroxy-2,3-dihydroindol-1-yl)-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate;5-(chloromethyl)-3-(2-methylpropyl)-2-(trifluoromethyl)thiophene;[4-(2-methylpropyl)-5-(trifluoromethyl)thiophen-2-yl]methanol;3-[[2-[5-[[4-(2-methylpropyl)-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid

C65H84ClF9N4O11S3 — CID 157235627

About tert-butyl 3-[[2-(5-hydroxy-2,3-dihydroindol-1-yl)-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate;5-(chloromethyl)-3-(2-methylpropyl)-2-(trifluoromethyl)thiophene;[4-(2-methylpropyl)-5-(trifluoromethyl)thiophen-2-yl]methanol;3-[[2-[5-[[4-(2-methylpropyl)-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid

tert-butyl 3-[[2-(5-hydroxy-2,3-dihydroindol-1-yl)-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate;5-(chloromethyl)-3-(2-methylpropyl)-2-(trifluoromethyl)thiophene;[4-(2-methylpropyl)-5-(trifluoromethyl)thiophen-2-yl]methanol;3-[[2-[5-[[4-(2-methylpropyl)-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid (PubChem CID 157235627) has the molecular formula C65H84ClF9N4O11S3 and a molecular weight of 1400.04 g/mol. Its IUPAC name is tert-butyl 3-[[2-(5-hydroxy-2,3-dihydroindol-1-yl)-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate;5-(chloromethyl)-3-(2-methylpropyl)-2-(trifluoromethyl)thiophene;[4-(2-methylpropyl)-5-(trifluoromethyl)thiophen-2-yl]methanol;3-[[2-[5-[[4-(2-methylpropyl)-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid.

Molecular Properties

• Compound Name: tert-butyl 3-[[2-(5-hydroxy-2,3-dihydroindol-1-yl)-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate;5-(chloromethyl)-3-(2-methylpropyl)-2-(trifluoromethyl)thiophene;[4-(2-methylpropyl)-5-(trifluoromethyl)thiophen-2-yl]methanol;3-[[2-[5-[[4-(2-methylpropyl)-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid
• PubChem CID: 157235627
• Molecular Formula: C65H84ClF9N4O11S3
• Molecular Weight: 1400.04 g/mol
• Exact Mass: 1398.48
• IUPAC Name: tert-butyl 3-[[2-(5-hydroxy-2,3-dihydroindol-1-yl)-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate;5-(chloromethyl)-3-(2-methylpropyl)-2-(trifluoromethyl)thiophene;[4-(2-methylpropyl)-5-(trifluoromethyl)thiophen-2-yl]methanol;3-[[2-[5-[[4-(2-methylpropyl)-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid
• SMILES: CC(C)(C)OC(=O)CCN(CC(=O)N1CCc2cc(O)ccc21)C(=O)OC(C)(C)C.CC(C)Cc1cc(CCl)sc1C(F)(F)F.CC(C)Cc1cc(CO)sc1C(F)(F)F.CC(C)Cc1cc(COc2ccc3c(c2)CCN3C(=O)CNCCC(=O)O)sc1C(F)(F)F
• InChI: InChI=1S/C23H27F3N2O4S.C22H32N2O6.C10H12ClF3S.C10H13F3OS/c1-14(2)9-16-11-18(33-22(16)23(24,25)26)13-32-17-3-4-19-15(10-17)6-8-28(19)20(29)12-27-7-5-21(30)31;1-21(2,3)29-19(27)10-11-23(20(28)30-22(4,5)6)14-18(26)24-12-9-15-13-16(25)7-8-17(15)24;1-6(2)3-7-4-8(5-11)15-9(7)10(12,13)14;1-6(2)3-7-4-8(5-14)15-9(7)10(11,12)13/h3-4,10-11,14,27H,5-9,12-13H2,1-2H3,(H,30,31);7-8,13,25H,9-12,14H2,1-6H3;4,6H,3,5H2,1-2H3;4,6,14H,3,5H2,1-2H3
• InChIKey: AUPGPZFPEDSMKI-UHFFFAOYSA-N
• XLogP: 15.91
• TPSA: 195.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1400.04
LogP ≤ 5	15.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-(5-hydroxy-2,3-dihydroindol-1-yl)-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate;5-(chloromethyl)-3-(2-methylpropyl)-2-(trifluoromethyl)thiophene;[4-(2-methylpropyl)-5-(trifluoromethyl)thiophen-2-yl]methanol;3-[[2-[5-[[4-(2-methylpropyl)-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid?

The IUPAC name of tert-butyl 3-[[2-(5-hydroxy-2,3-dihydroindol-1-yl)-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate;5-(chloromethyl)-3-(2-methylpropyl)-2-(trifluoromethyl)thiophene;[4-(2-methylpropyl)-5-(trifluoromethyl)thiophen-2-yl]methanol;3-[[2-[5-[[4-(2-methylpropyl)-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid (CID 157235627) is tert-butyl 3-[[2-(5-hydroxy-2,3-dihydroindol-1-yl)-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate;5-(chloromethyl)-3-(2-methylpropyl)-2-(trifluoromethyl)thiophene;[4-(2-methylpropyl)-5-(trifluoromethyl)thiophen-2-yl]methanol;3-[[2-[5-[[4-(2-methylpropyl)-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid.

What is the SMILES notation for tert-butyl 3-[[2-(5-hydroxy-2,3-dihydroindol-1-yl)-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate;5-(chloromethyl)-3-(2-methylpropyl)-2-(trifluoromethyl)thiophene;[4-(2-methylpropyl)-5-(trifluoromethyl)thiophen-2-yl]methanol;3-[[2-[5-[[4-(2-methylpropyl)-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid?

The canonical SMILES for tert-butyl 3-[[2-(5-hydroxy-2,3-dihydroindol-1-yl)-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate;5-(chloromethyl)-3-(2-methylpropyl)-2-(trifluoromethyl)thiophene;[4-(2-methylpropyl)-5-(trifluoromethyl)thiophen-2-yl]methanol;3-[[2-[5-[[4-(2-methylpropyl)-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid is CC(C)(C)OC(=O)CCN(CC(=O)N1CCc2cc(O)ccc21)C(=O)OC(C)(C)C.CC(C)Cc1cc(CCl)sc1C(F)(F)F.CC(C)Cc1cc(CO)sc1C(F)(F)F.CC(C)Cc1cc(COc2ccc3c(c2)CCN3C(=O)CNCCC(=O)O)sc1C(F)(F)F.

What is the InChIKey of tert-butyl 3-[[2-(5-hydroxy-2,3-dihydroindol-1-yl)-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate;5-(chloromethyl)-3-(2-methylpropyl)-2-(trifluoromethyl)thiophene;[4-(2-methylpropyl)-5-(trifluoromethyl)thiophen-2-yl]methanol;3-[[2-[5-[[4-(2-methylpropyl)-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid?

The InChIKey is AUPGPZFPEDSMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N2O4S.C22H32N2O6.C10H12ClF3S.C10H13F3OS/c1-14(2)9-16-11-18(33-22(16)23(24,25)26)13-32-17-3-4-19-15(10-17)6-8-28(19)20(29)12-27-7-5-21(30)31;1-21(2,3)29-19(27)10-11-23(20(28)30-22(4,5)6)14-18(26)24-12-9-15-13-16(25)7-8-17(15)24;1-6(2)3-7-4-8(5-11)15-9(7)10(12,13)14;1-6(2)3-7-4-8(5-14)15-9(7)10(11,12)13/h3-4,10-11,14,27H,5-9,12-13H2,1-2H3,(H,30,31);7-8,13,25H,9-12,14H2,1-6H3;4,6H,3,5H2,1-2H3;4,6,14H,3,5H2,1-2H3.

What are the key properties of tert-butyl 3-[[2-(5-hydroxy-2,3-dihydroindol-1-yl)-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate;5-(chloromethyl)-3-(2-methylpropyl)-2-(trifluoromethyl)thiophene;[4-(2-methylpropyl)-5-(trifluoromethyl)thiophen-2-yl]methanol;3-[[2-[5-[[4-(2-methylpropyl)-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid?

tert-butyl 3-[[2-(5-hydroxy-2,3-dihydroindol-1-yl)-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate;5-(chloromethyl)-3-(2-methylpropyl)-2-(trifluoromethyl)thiophene;[4-(2-methylpropyl)-5-(trifluoromethyl)thiophen-2-yl]methanol;3-[[2-[5-[[4-(2-methylpropyl)-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid has a molecular weight of 1400.04 g/mol, XLogP of 15.91, 21 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[2-(5-hydroxy-2,3-dihydroindol-1-yl)-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate;5-(chloromethyl)-3-(2-methylpropyl)-2-(trifluoromethyl)thiophene;[4-(2-methylpropyl)-5-(trifluoromethyl)thiophen-2-yl]methanol;3-[[2-[5-[[4-(2-methylpropyl)-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid is sourced from PubChem (CID 157235627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).