(2S)-1-[(3aR,6R,6aR)-4-cyclopentyl-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2-amino-3,3-dimethylbutan-1-one;benzyl N-[(2S)-1-[[(2S)-1-[(3aR,6R,6aR)-4-cyclopentyl-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;benzyl N-methyl-N-[2-(methylamino)propanoyl]carbamate

C75H101F2N11O8 — CID 161382666

About (2S)-1-[(3aR,6R,6aR)-4-cyclopentyl-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2-amino-3,3-dimethylbutan-1-one;benzyl N-[(2S)-1-[[(2S)-1-[(3aR,6R,6aR)-4-cyclopentyl-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;benzyl N-methyl-N-[2-(methylamino)propanoyl]carbamate

(2S)-1-[(3aR,6R,6aR)-4-cyclopentyl-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2-amino-3,3-dimethylbutan-1-one;benzyl N-[(2S)-1-[[(2S)-1-[(3aR,6R,6aR)-4-cyclopentyl-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;benzyl N-methyl-N-[2-(methylamino)propanoyl]carbamate (PubChem CID 161382666) has the molecular formula C75H101F2N11O8 and a molecular weight of 1322.70 g/mol. Its IUPAC name is (2S)-1-[(3aR,6R,6aR)-4-cyclopentyl-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2-amino-3,3-dimethylbutan-1-one;benzyl N-[(2S)-1-[[(2S)-1-[(3aR,6R,6aR)-4-cyclopentyl-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;benzyl N-methyl-N-[2-(methylamino)propanoyl]carbamate.

Molecular Properties

• Compound Name: (2S)-1-[(3aR,6R,6aR)-4-cyclopentyl-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2-amino-3,3-dimethylbutan-1-one;benzyl N-[(2S)-1-[[(2S)-1-[(3aR,6R,6aR)-4-cyclopentyl-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;benzyl N-methyl-N-[2-(methylamino)propanoyl]carbamate
• PubChem CID: 161382666
• Molecular Formula: C75H101F2N11O8
• Molecular Weight: 1322.70 g/mol
• Exact Mass: 1321.78
• IUPAC Name: (2S)-1-[(3aR,6R,6aR)-4-cyclopentyl-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2-amino-3,3-dimethylbutan-1-one;benzyl N-[(2S)-1-[[(2S)-1-[(3aR,6R,6aR)-4-cyclopentyl-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;benzyl N-methyl-N-[2-(methylamino)propanoyl]carbamate
• SMILES: CC(C)(C)[C@H](N)C(=O)N1CC[C@@H]2[C@H]1[C@H](c1c[nH]c3cc(F)ccc13)CN2C1CCCC1.CNC(C)C(=O)N(C)C(=O)OCc1ccccc1.C[C@@H](C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@H](c1c[nH]c3cc(F)ccc13)CN2C1CCCC1)C(C)(C)C)N(C)C(=O)OCc1ccccc1
• InChI: InChI=1S/C37H48FN5O4.C25H35FN4O.C13H18N2O3/c1-23(41(5)36(46)47-22-24-11-7-6-8-12-24)34(44)40-33(37(2,3)4)35(45)42-18-17-31-32(42)29(21-43(31)26-13-9-10-14-26)28-20-39-30-19-25(38)15-16-27(28)30;1-25(2,3)23(27)24(31)29-11-10-21-22(29)19(14-30(21)16-6-4-5-7-16)18-13-28-20-12-15(26)8-9-17(18)20;1-10(14-2)12(16)15(3)13(17)18-9-11-7-5-4-6-8-11/h6-8,11-12,15-16,19-20,23,26,29,31-33,39H,9-10,13-14,17-18,21-22H2,1-5H3,(H,40,44);8-9,12-13,16,19,21-23,28H,4-7,10-11,14,27H2,1-3H3;4-8,10,14H,9H2,1-3H3/t23-,29-,31+,32+,33+;19-,21+,22+,23+;/m00./s1
• InChIKey: VRXQHPFXXUCKTF-BEUGYEDOSA-N
• XLogP: 11.19
• TPSA: 221.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1322.70
LogP ≤ 5	11.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3aR,6R,6aR)-4-cyclopentyl-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2-amino-3,3-dimethylbutan-1-one;benzyl N-[(2S)-1-[[(2S)-1-[(3aR,6R,6aR)-4-cyclopentyl-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;benzyl N-methyl-N-[2-(methylamino)propanoyl]carbamate?

The IUPAC name of (2S)-1-[(3aR,6R,6aR)-4-cyclopentyl-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2-amino-3,3-dimethylbutan-1-one;benzyl N-[(2S)-1-[[(2S)-1-[(3aR,6R,6aR)-4-cyclopentyl-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;benzyl N-methyl-N-[2-(methylamino)propanoyl]carbamate (CID 161382666) is (2S)-1-[(3aR,6R,6aR)-4-cyclopentyl-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2-amino-3,3-dimethylbutan-1-one;benzyl N-[(2S)-1-[[(2S)-1-[(3aR,6R,6aR)-4-cyclopentyl-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;benzyl N-methyl-N-[2-(methylamino)propanoyl]carbamate.

What is the SMILES notation for (2S)-1-[(3aR,6R,6aR)-4-cyclopentyl-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2-amino-3,3-dimethylbutan-1-one;benzyl N-[(2S)-1-[[(2S)-1-[(3aR,6R,6aR)-4-cyclopentyl-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;benzyl N-methyl-N-[2-(methylamino)propanoyl]carbamate?

The canonical SMILES for (2S)-1-[(3aR,6R,6aR)-4-cyclopentyl-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2-amino-3,3-dimethylbutan-1-one;benzyl N-[(2S)-1-[[(2S)-1-[(3aR,6R,6aR)-4-cyclopentyl-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;benzyl N-methyl-N-[2-(methylamino)propanoyl]carbamate is CC(C)(C)[C@H](N)C(=O)N1CC[C@@H]2[C@H]1[C@H](c1c[nH]c3cc(F)ccc13)CN2C1CCCC1.CNC(C)C(=O)N(C)C(=O)OCc1ccccc1.C[C@@H](C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@H](c1c[nH]c3cc(F)ccc13)CN2C1CCCC1)C(C)(C)C)N(C)C(=O)OCc1ccccc1.

What is the InChIKey of (2S)-1-[(3aR,6R,6aR)-4-cyclopentyl-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2-amino-3,3-dimethylbutan-1-one;benzyl N-[(2S)-1-[[(2S)-1-[(3aR,6R,6aR)-4-cyclopentyl-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;benzyl N-methyl-N-[2-(methylamino)propanoyl]carbamate?

The InChIKey is VRXQHPFXXUCKTF-BEUGYEDOSA-N. The full InChI is InChI=1S/C37H48FN5O4.C25H35FN4O.C13H18N2O3/c1-23(41(5)36(46)47-22-24-11-7-6-8-12-24)34(44)40-33(37(2,3)4)35(45)42-18-17-31-32(42)29(21-43(31)26-13-9-10-14-26)28-20-39-30-19-25(38)15-16-27(28)30;1-25(2,3)23(27)24(31)29-11-10-21-22(29)19(14-30(21)16-6-4-5-7-16)18-13-28-20-12-15(26)8-9-17(18)20;1-10(14-2)12(16)15(3)13(17)18-9-11-7-5-4-6-8-11/h6-8,11-12,15-16,19-20,23,26,29,31-33,39H,9-10,13-14,17-18,21-22H2,1-5H3,(H,40,44);8-9,12-13,16,19,21-23,28H,4-7,10-11,14,27H2,1-3H3;4-8,10,14H,9H2,1-3H3/t23-,29-,31+,32+,33+;19-,21+,22+,23+;/m00./s1.

What are the key properties of (2S)-1-[(3aR,6R,6aR)-4-cyclopentyl-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2-amino-3,3-dimethylbutan-1-one;benzyl N-[(2S)-1-[[(2S)-1-[(3aR,6R,6aR)-4-cyclopentyl-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;benzyl N-methyl-N-[2-(methylamino)propanoyl]carbamate?

(2S)-1-[(3aR,6R,6aR)-4-cyclopentyl-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2-amino-3,3-dimethylbutan-1-one;benzyl N-[(2S)-1-[[(2S)-1-[(3aR,6R,6aR)-4-cyclopentyl-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;benzyl N-methyl-N-[2-(methylamino)propanoyl]carbamate has a molecular weight of 1322.70 g/mol, XLogP of 11.19, 15 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(3aR,6R,6aR)-4-cyclopentyl-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2-amino-3,3-dimethylbutan-1-one;benzyl N-[(2S)-1-[[(2S)-1-[(3aR,6R,6aR)-4-cyclopentyl-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;benzyl N-methyl-N-[2-(methylamino)propanoyl]carbamate is sourced from PubChem (CID 161382666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).