tert-butyl 2-[[2-[5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-5-fluoro-1-(4-methylphenyl)sulfonylindol-6-yl]methylsulfonyl]acetate

C49H52F2N4O12S2 — CID 157233225

IUPACtert-butyl 2-[[2-[5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-5-fluoro-1-(4-methylphenyl)sulfonylindol-6-yl]methylsulfonyl]acetate
SMILESCc1ccc(S(=O)(=O)n2c(C(=O)c3cnn(-c4ccc(Oc5ccccc5F)cc4C)c3N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc3cc(F)c(CS(=O)(=O)CC(=O)OC(C)(C)C)cc32)cc1
InChIInChI=1S/C49H52F2N4O12S2/c1-29-16-19-34(20-17-29)69(62,63)55-39-25-32(27-68(60,61)28-42(56)65-47(3,4)5)37(51)23-31(39)24-40(55)43(57)35-26-52-54(38-21-18-33(22-30(38)2)64-41-15-13-12-14-36(41)50)44(35)53(45(58)66-48(6,7)8)46(59)67-49(9,10)11/h12-26H,27-28H2,1-11H3
InChIKeyHSPCVGRTFPKSIW-UHFFFAOYSA-N
MW991.10 g/mol
LogP9.92
Rot. Bonds12

About tert-butyl 2-[[2-[5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-5-fluoro-1-(4-methylphenyl)sulfonylindol-6-yl]methylsulfonyl]acetate

tert-butyl 2-[[2-[5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-5-fluoro-1-(4-methylphenyl)sulfonylindol-6-yl]methylsulfonyl]acetate (PubChem CID 157233225) has the molecular formula C49H52F2N4O12S2 and a molecular weight of 991.10 g/mol. Its IUPAC name is tert-butyl 2-[[2-[5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-5-fluoro-1-(4-methylphenyl)sulfonylindol-6-yl]methylsulfonyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[2-[5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-5-fluoro-1-(4-methylphenyl)sulfonylindol-6-yl]methylsulfonyl]acetate
PubChem CID157233225
Molecular FormulaC49H52F2N4O12S2
Molecular Weight991.10 g/mol
Exact Mass990.30
IUPAC Nametert-butyl 2-[[2-[5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-5-fluoro-1-(4-methylphenyl)sulfonylindol-6-yl]methylsulfonyl]acetate
SMILESCc1ccc(S(=O)(=O)n2c(C(=O)c3cnn(-c4ccc(Oc5ccccc5F)cc4C)c3N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc3cc(F)c(CS(=O)(=O)CC(=O)OC(C)(C)C)cc32)cc1
InChIInChI=1S/C49H52F2N4O12S2/c1-29-16-19-34(20-17-29)69(62,63)55-39-25-32(27-68(60,61)28-42(56)65-47(3,4)5)37(51)23-31(39)24-40(55)43(57)35-26-52-54(38-21-18-33(22-30(38)2)64-41-15-13-12-14-36(41)50)44(35)53(45(58)66-48(6,7)8)46(59)67-49(9,10)11/h12-26H,27-28H2,1-11H3
InChIKeyHSPCVGRTFPKSIW-UHFFFAOYSA-N
XLogP9.92
TPSA199.47 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500991.10
LogP ≤ 59.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[[2-[5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-5-fluoro-1-(4-methylphenyl)sulfonylindol-6-yl]methylsulfonyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-[5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-5-fluoro-1-(4-methylphenyl)sulfonylindol-6-yl]methylsulfonyl]acetate?
The IUPAC name of tert-butyl 2-[[2-[5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-5-fluoro-1-(4-methylphenyl)sulfonylindol-6-yl]methylsulfonyl]acetate (CID 157233225) is tert-butyl 2-[[2-[5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-5-fluoro-1-(4-methylphenyl)sulfonylindol-6-yl]methylsulfonyl]acetate.
What is the SMILES notation for tert-butyl 2-[[2-[5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-5-fluoro-1-(4-methylphenyl)sulfonylindol-6-yl]methylsulfonyl]acetate?
The canonical SMILES for tert-butyl 2-[[2-[5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-5-fluoro-1-(4-methylphenyl)sulfonylindol-6-yl]methylsulfonyl]acetate is Cc1ccc(S(=O)(=O)n2c(C(=O)c3cnn(-c4ccc(Oc5ccccc5F)cc4C)c3N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc3cc(F)c(CS(=O)(=O)CC(=O)OC(C)(C)C)cc32)cc1.
What is the InChIKey of tert-butyl 2-[[2-[5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-5-fluoro-1-(4-methylphenyl)sulfonylindol-6-yl]methylsulfonyl]acetate?
The InChIKey is HSPCVGRTFPKSIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H52F2N4O12S2/c1-29-16-19-34(20-17-29)69(62,63)55-39-25-32(27-68(60,61)28-42(56)65-47(3,4)5)37(51)23-31(39)24-40(55)43(57)35-26-52-54(38-21-18-33(22-30(38)2)64-41-15-13-12-14-36(41)50)44(35)53(45(58)66-48(6,7)8)46(59)67-49(9,10)11/h12-26H,27-28H2,1-11H3.
What are the key properties of tert-butyl 2-[[2-[5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-5-fluoro-1-(4-methylphenyl)sulfonylindol-6-yl]methylsulfonyl]acetate?
tert-butyl 2-[[2-[5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-5-fluoro-1-(4-methylphenyl)sulfonylindol-6-yl]methylsulfonyl]acetate has a molecular weight of 991.10 g/mol, XLogP of 9.92, 12 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-[5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-5-fluoro-1-(4-methylphenyl)sulfonylindol-6-yl]methylsulfonyl]acetate is sourced from PubChem (CID 157233225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).