(2R)-N-[(1S)-2-[(3aR,6R,6aR)-6-(6-fluoro-1H-indol-3-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide

C28H39FN4O4S — CID 58446132

About (2R)-N-[(1S)-2-[(3aR,6R,6aR)-6-(6-fluoro-1H-indol-3-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide

(2R)-N-[(1S)-2-[(3aR,6R,6aR)-6-(6-fluoro-1H-indol-3-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide (PubChem CID 58446132) has the molecular formula C28H39FN4O4S and a molecular weight of 546.71 g/mol. Its IUPAC name is (2R)-N-[(1S)-2-[(3aR,6R,6aR)-6-(6-fluoro-1H-indol-3-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide.

Molecular Properties

• Compound Name: (2R)-N-[(1S)-2-[(3aR,6R,6aR)-6-(6-fluoro-1H-indol-3-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide
• PubChem CID: 58446132
• Molecular Formula: C28H39FN4O4S
• Molecular Weight: 546.71 g/mol
• Exact Mass: 546.27
• IUPAC Name: (2R)-N-[(1S)-2-[(3aR,6R,6aR)-6-(6-fluoro-1H-indol-3-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide
• SMILES: CC[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@H](c1c[nH]c3cc(F)ccc13)CN2S(C)(=O)=O)C1CCCCC1
• InChI: InChI=1S/C28H39FN4O4S/c1-4-17(2)27(34)31-25(18-8-6-5-7-9-18)28(35)32-13-12-24-26(32)22(16-33(24)38(3,36)37)21-15-30-23-14-19(29)10-11-20(21)23/h10-11,14-15,17-18,22,24-26,30H,4-9,12-13,16H2,1-3H3,(H,31,34)/t17-,22+,24-,25+,26-/m1/s1
• InChIKey: ZMYDIBVFHZIWKM-SUYWHSBXSA-N
• XLogP: 3.75
• TPSA: 102.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.71
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1S)-2-[(3aR,6R,6aR)-6-(6-fluoro-1H-indol-3-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide?

The IUPAC name of (2R)-N-[(1S)-2-[(3aR,6R,6aR)-6-(6-fluoro-1H-indol-3-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide (CID 58446132) is (2R)-N-[(1S)-2-[(3aR,6R,6aR)-6-(6-fluoro-1H-indol-3-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide.

What is the SMILES notation for (2R)-N-[(1S)-2-[(3aR,6R,6aR)-6-(6-fluoro-1H-indol-3-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide?

The canonical SMILES for (2R)-N-[(1S)-2-[(3aR,6R,6aR)-6-(6-fluoro-1H-indol-3-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide is CC[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@H](c1c[nH]c3cc(F)ccc13)CN2S(C)(=O)=O)C1CCCCC1.

What is the InChIKey of (2R)-N-[(1S)-2-[(3aR,6R,6aR)-6-(6-fluoro-1H-indol-3-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide?

The InChIKey is ZMYDIBVFHZIWKM-SUYWHSBXSA-N. The full InChI is InChI=1S/C28H39FN4O4S/c1-4-17(2)27(34)31-25(18-8-6-5-7-9-18)28(35)32-13-12-24-26(32)22(16-33(24)38(3,36)37)21-15-30-23-14-19(29)10-11-20(21)23/h10-11,14-15,17-18,22,24-26,30H,4-9,12-13,16H2,1-3H3,(H,31,34)/t17-,22+,24-,25+,26-/m1/s1.

What are the key properties of (2R)-N-[(1S)-2-[(3aR,6R,6aR)-6-(6-fluoro-1H-indol-3-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide?

(2R)-N-[(1S)-2-[(3aR,6R,6aR)-6-(6-fluoro-1H-indol-3-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide has a molecular weight of 546.71 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(1S)-2-[(3aR,6R,6aR)-6-(6-fluoro-1H-indol-3-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide is sourced from PubChem (CID 58446132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).