tert-butyl N-[(2S)-1-[[5-[1-(benzenesulfonyl)-3-methylpyrazolo[3,4-b]pyrazin-5-yl]-6-(2-methylfuran-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]oxy]-3-thiophen-3-ylpropan-2-yl]carbamate

C39H43N7O8S2 — CID 91235438

About tert-butyl N-[(2S)-1-[[5-[1-(benzenesulfonyl)-3-methylpyrazolo[3,4-b]pyrazin-5-yl]-6-(2-methylfuran-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]oxy]-3-thiophen-3-ylpropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[5-[1-(benzenesulfonyl)-3-methylpyrazolo[3,4-b]pyrazin-5-yl]-6-(2-methylfuran-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]oxy]-3-thiophen-3-ylpropan-2-yl]carbamate (PubChem CID 91235438) has the molecular formula C39H43N7O8S2 and a molecular weight of 801.95 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[5-[1-(benzenesulfonyl)-3-methylpyrazolo[3,4-b]pyrazin-5-yl]-6-(2-methylfuran-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]oxy]-3-thiophen-3-ylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[5-[1-(benzenesulfonyl)-3-methylpyrazolo[3,4-b]pyrazin-5-yl]-6-(2-methylfuran-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]oxy]-3-thiophen-3-ylpropan-2-yl]carbamate
• PubChem CID: 91235438
• Molecular Formula: C39H43N7O8S2
• Molecular Weight: 801.95 g/mol
• Exact Mass: 801.26
• IUPAC Name: tert-butyl N-[(2S)-1-[[5-[1-(benzenesulfonyl)-3-methylpyrazolo[3,4-b]pyrazin-5-yl]-6-(2-methylfuran-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]oxy]-3-thiophen-3-ylpropan-2-yl]carbamate
• SMILES: Cc1occc1-c1nc(NC(=O)OC(C)(C)C)c(OC[C@H](Cc2ccsc2)NC(=O)OC(C)(C)C)cc1-c1cnc2c(n1)c(C)nn2S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C39H43N7O8S2/c1-23-32-35(46(45-23)56(49,50)27-12-10-9-11-13-27)40-20-30(42-32)29-19-31(52-21-26(18-25-15-17-55-22-25)41-36(47)53-38(3,4)5)34(44-37(48)54-39(6,7)8)43-33(29)28-14-16-51-24(28)2/h9-17,19-20,22,26H,18,21H2,1-8H3,(H,41,47)(H,43,44,48)/t26-/m0/s1
• InChIKey: CFQWHJFUFGRZSO-SANMLTNESA-N
• XLogP: 7.93
• TPSA: 189.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	801.95
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[5-[1-(benzenesulfonyl)-3-methylpyrazolo[3,4-b]pyrazin-5-yl]-6-(2-methylfuran-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]oxy]-3-thiophen-3-ylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[5-[1-(benzenesulfonyl)-3-methylpyrazolo[3,4-b]pyrazin-5-yl]-6-(2-methylfuran-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]oxy]-3-thiophen-3-ylpropan-2-yl]carbamate (CID 91235438) is tert-butyl N-[(2S)-1-[[5-[1-(benzenesulfonyl)-3-methylpyrazolo[3,4-b]pyrazin-5-yl]-6-(2-methylfuran-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]oxy]-3-thiophen-3-ylpropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[5-[1-(benzenesulfonyl)-3-methylpyrazolo[3,4-b]pyrazin-5-yl]-6-(2-methylfuran-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]oxy]-3-thiophen-3-ylpropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[5-[1-(benzenesulfonyl)-3-methylpyrazolo[3,4-b]pyrazin-5-yl]-6-(2-methylfuran-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]oxy]-3-thiophen-3-ylpropan-2-yl]carbamate is Cc1occc1-c1nc(NC(=O)OC(C)(C)C)c(OC[C@H](Cc2ccsc2)NC(=O)OC(C)(C)C)cc1-c1cnc2c(n1)c(C)nn2S(=O)(=O)c1ccccc1.

What is the InChIKey of tert-butyl N-[(2S)-1-[[5-[1-(benzenesulfonyl)-3-methylpyrazolo[3,4-b]pyrazin-5-yl]-6-(2-methylfuran-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]oxy]-3-thiophen-3-ylpropan-2-yl]carbamate?

The InChIKey is CFQWHJFUFGRZSO-SANMLTNESA-N. The full InChI is InChI=1S/C39H43N7O8S2/c1-23-32-35(46(45-23)56(49,50)27-12-10-9-11-13-27)40-20-30(42-32)29-19-31(52-21-26(18-25-15-17-55-22-25)41-36(47)53-38(3,4)5)34(44-37(48)54-39(6,7)8)43-33(29)28-14-16-51-24(28)2/h9-17,19-20,22,26H,18,21H2,1-8H3,(H,41,47)(H,43,44,48)/t26-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[5-[1-(benzenesulfonyl)-3-methylpyrazolo[3,4-b]pyrazin-5-yl]-6-(2-methylfuran-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]oxy]-3-thiophen-3-ylpropan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[[5-[1-(benzenesulfonyl)-3-methylpyrazolo[3,4-b]pyrazin-5-yl]-6-(2-methylfuran-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]oxy]-3-thiophen-3-ylpropan-2-yl]carbamate has a molecular weight of 801.95 g/mol, XLogP of 7.93, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[5-[1-(benzenesulfonyl)-3-methylpyrazolo[3,4-b]pyrazin-5-yl]-6-(2-methylfuran-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]oxy]-3-thiophen-3-ylpropan-2-yl]carbamate is sourced from PubChem (CID 91235438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).