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

C24H33FN4O5S — CID 143960701

IUPACtert-butyl N-[1-[(3aR,6aR)-6-(6-fluoro-1H-indol-3-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-oxobutan-2-yl]carbamate
SMILESCCC(NC(=O)OC(C)(C)C)C(=O)N1CC[C@@H]2[C@H]1C(c1c[nH]c3cc(F)ccc13)CN2S(C)(=O)=O
InChIInChI=1S/C24H33FN4O5S/c1-6-18(27-23(31)34-24(2,3)4)22(30)28-10-9-20-21(28)17(13-29(20)35(5,32)33)16-12-26-19-11-14(25)7-8-15(16)19/h7-8,11-12,17-18,20-21,26H,6,9-10,13H2,1-5H3,(H,27,31)/t17?,18?,20-,21-/m1/s1
InChIKeySXGWIWNFXIEEMQ-OWQMCBFZSA-N
MW508.62 g/mol
LogP2.94
Rot. Bonds5

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

tert-butyl N-[1-[(3aR,6aR)-6-(6-fluoro-1H-indol-3-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 143960701) has the molecular formula C24H33FN4O5S and a molecular weight of 508.62 g/mol. Its IUPAC name is tert-butyl N-[1-[(3aR,6aR)-6-(6-fluoro-1H-indol-3-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(3aR,6aR)-6-(6-fluoro-1H-indol-3-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-oxobutan-2-yl]carbamate
PubChem CID143960701
Molecular FormulaC24H33FN4O5S
Molecular Weight508.62 g/mol
Exact Mass508.22
IUPAC Nametert-butyl N-[1-[(3aR,6aR)-6-(6-fluoro-1H-indol-3-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-oxobutan-2-yl]carbamate
SMILESCCC(NC(=O)OC(C)(C)C)C(=O)N1CC[C@@H]2[C@H]1C(c1c[nH]c3cc(F)ccc13)CN2S(C)(=O)=O
InChIInChI=1S/C24H33FN4O5S/c1-6-18(27-23(31)34-24(2,3)4)22(30)28-10-9-20-21(28)17(13-29(20)35(5,32)33)16-12-26-19-11-14(25)7-8-15(16)19/h7-8,11-12,17-18,20-21,26H,6,9-10,13H2,1-5H3,(H,27,31)/t17?,18?,20-,21-/m1/s1
InChIKeySXGWIWNFXIEEMQ-OWQMCBFZSA-N
XLogP2.94
TPSA111.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.62
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(3aR,6aR)-6-(6-fluoro-1H-indol-3-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(3aR,6aR)-6-(6-fluoro-1H-indol-3-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-oxobutan-2-yl]carbamate (CID 143960701) is tert-butyl N-[1-[(3aR,6aR)-6-(6-fluoro-1H-indol-3-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(3aR,6aR)-6-(6-fluoro-1H-indol-3-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(3aR,6aR)-6-(6-fluoro-1H-indol-3-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-oxobutan-2-yl]carbamate is CCC(NC(=O)OC(C)(C)C)C(=O)N1CC[C@@H]2[C@H]1C(c1c[nH]c3cc(F)ccc13)CN2S(C)(=O)=O.
What is the InChIKey of tert-butyl N-[1-[(3aR,6aR)-6-(6-fluoro-1H-indol-3-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-oxobutan-2-yl]carbamate?
The InChIKey is SXGWIWNFXIEEMQ-OWQMCBFZSA-N. The full InChI is InChI=1S/C24H33FN4O5S/c1-6-18(27-23(31)34-24(2,3)4)22(30)28-10-9-20-21(28)17(13-29(20)35(5,32)33)16-12-26-19-11-14(25)7-8-15(16)19/h7-8,11-12,17-18,20-21,26H,6,9-10,13H2,1-5H3,(H,27,31)/t17?,18?,20-,21-/m1/s1.
What are the key properties of tert-butyl N-[1-[(3aR,6aR)-6-(6-fluoro-1H-indol-3-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-[(3aR,6aR)-6-(6-fluoro-1H-indol-3-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 508.62 g/mol, XLogP of 2.94, 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-[(3aR,6aR)-6-(6-fluoro-1H-indol-3-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 143960701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).