tert-butyl N-[1-cyclohexyl-2-[6-(6-fluoro-1H-indol-3-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2-oxoethyl]carbamate

C28H39FN4O5S — CID 67412114

IUPACtert-butyl N-[1-cyclohexyl-2-[6-(6-fluoro-1H-indol-3-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(C(=O)N1CCC2C1C(c1c[nH]c3cc(F)ccc13)CN2S(C)(=O)=O)C1CCCCC1
InChIInChI=1S/C28H39FN4O5S/c1-28(2,3)38-27(35)31-24(17-8-6-5-7-9-17)26(34)32-13-12-23-25(32)21(16-33(23)39(4,36)37)20-15-30-22-14-18(29)10-11-19(20)22/h10-11,14-15,17,21,23-25,30H,5-9,12-13,16H2,1-4H3,(H,31,35)
InChIKeyJMSOJSDHORULIM-UHFFFAOYSA-N
MW562.71 g/mol
LogP4.11
Rot. Bonds5

About tert-butyl N-[1-cyclohexyl-2-[6-(6-fluoro-1H-indol-3-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2-oxoethyl]carbamate

tert-butyl N-[1-cyclohexyl-2-[6-(6-fluoro-1H-indol-3-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2-oxoethyl]carbamate (PubChem CID 67412114) has the molecular formula C28H39FN4O5S and a molecular weight of 562.71 g/mol. Its IUPAC name is tert-butyl N-[1-cyclohexyl-2-[6-(6-fluoro-1H-indol-3-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-cyclohexyl-2-[6-(6-fluoro-1H-indol-3-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2-oxoethyl]carbamate
PubChem CID67412114
Molecular FormulaC28H39FN4O5S
Molecular Weight562.71 g/mol
Exact Mass562.26
IUPAC Nametert-butyl N-[1-cyclohexyl-2-[6-(6-fluoro-1H-indol-3-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(C(=O)N1CCC2C1C(c1c[nH]c3cc(F)ccc13)CN2S(C)(=O)=O)C1CCCCC1
InChIInChI=1S/C28H39FN4O5S/c1-28(2,3)38-27(35)31-24(17-8-6-5-7-9-17)26(34)32-13-12-23-25(32)21(16-33(23)39(4,36)37)20-15-30-22-14-18(29)10-11-19(20)22/h10-11,14-15,17,21,23-25,30H,5-9,12-13,16H2,1-4H3,(H,31,35)
InChIKeyJMSOJSDHORULIM-UHFFFAOYSA-N
XLogP4.11
TPSA111.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.71
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[1-cyclohexyl-2-[6-(6-fluoro-1H-indol-3-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2-oxoethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-cyclohexyl-2-[6-(6-fluoro-1H-indol-3-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[1-cyclohexyl-2-[6-(6-fluoro-1H-indol-3-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2-oxoethyl]carbamate (CID 67412114) is tert-butyl N-[1-cyclohexyl-2-[6-(6-fluoro-1H-indol-3-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-cyclohexyl-2-[6-(6-fluoro-1H-indol-3-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-cyclohexyl-2-[6-(6-fluoro-1H-indol-3-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NC(C(=O)N1CCC2C1C(c1c[nH]c3cc(F)ccc13)CN2S(C)(=O)=O)C1CCCCC1.
What is the InChIKey of tert-butyl N-[1-cyclohexyl-2-[6-(6-fluoro-1H-indol-3-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2-oxoethyl]carbamate?
The InChIKey is JMSOJSDHORULIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39FN4O5S/c1-28(2,3)38-27(35)31-24(17-8-6-5-7-9-17)26(34)32-13-12-23-25(32)21(16-33(23)39(4,36)37)20-15-30-22-14-18(29)10-11-19(20)22/h10-11,14-15,17,21,23-25,30H,5-9,12-13,16H2,1-4H3,(H,31,35).
What are the key properties of tert-butyl N-[1-cyclohexyl-2-[6-(6-fluoro-1H-indol-3-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2-oxoethyl]carbamate?
tert-butyl N-[1-cyclohexyl-2-[6-(6-fluoro-1H-indol-3-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2-oxoethyl]carbamate has a molecular weight of 562.71 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-cyclohexyl-2-[6-(6-fluoro-1H-indol-3-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 67412114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).