(2S)-1-[(2S,4S)-2-[(3-acetyl-5-fluoroindol-1-yl)methyl]-4-phenoxypyrrolidin-1-yl]-2-amino-2-cyclohexylethanone;(2S,5S)-1-[(2S,4S)-2-[(3-acetyl-5-fluoroindol-1-yl)methyl]-4-phenoxypyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;tert-butyl N-[(2S,5S)-6-[(2S,4S)-2-[(3-acetyl-5-fluoroindol-1-yl)methyl]-4-phenoxypyrrolidin-1-yl]-5-cyclohexyl-3,6-dioxohexan-2-yl]-N-methylcarbamate;tert-butyl (3S)-4-[(2S,4S)-2-[(3-acetyl-5-fluoroindol-1-yl)methyl]-4-phenoxypyrrolidin-1-yl]-3-cyclohexyl-4-oxobutanoate;methane;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid

C148H194F4N12O22 — CID 163977628

About (2S)-1-[(2S,4S)-2-[(3-acetyl-5-fluoroindol-1-yl)methyl]-4-phenoxypyrrolidin-1-yl]-2-amino-2-cyclohexylethanone;(2S,5S)-1-[(2S,4S)-2-[(3-acetyl-5-fluoroindol-1-yl)methyl]-4-phenoxypyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;tert-butyl N-[(2S,5S)-6-[(2S,4S)-2-[(3-acetyl-5-fluoroindol-1-yl)methyl]-4-phenoxypyrrolidin-1-yl]-5-cyclohexyl-3,6-dioxohexan-2-yl]-N-methylcarbamate;tert-butyl (3S)-4-[(2S,4S)-2-[(3-acetyl-5-fluoroindol-1-yl)methyl]-4-phenoxypyrrolidin-1-yl]-3-cyclohexyl-4-oxobutanoate;methane;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid

(2S)-1-[(2S,4S)-2-[(3-acetyl-5-fluoroindol-1-yl)methyl]-4-phenoxypyrrolidin-1-yl]-2-amino-2-cyclohexylethanone;(2S,5S)-1-[(2S,4S)-2-[(3-acetyl-5-fluoroindol-1-yl)methyl]-4-phenoxypyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;tert-butyl N-[(2S,5S)-6-[(2S,4S)-2-[(3-acetyl-5-fluoroindol-1-yl)methyl]-4-phenoxypyrrolidin-1-yl]-5-cyclohexyl-3,6-dioxohexan-2-yl]-N-methylcarbamate;tert-butyl (3S)-4-[(2S,4S)-2-[(3-acetyl-5-fluoroindol-1-yl)methyl]-4-phenoxypyrrolidin-1-yl]-3-cyclohexyl-4-oxobutanoate;methane;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid (PubChem CID 163977628) has the molecular formula C148H194F4N12O22 and a molecular weight of 2569.23 g/mol. Its IUPAC name is (2S)-1-[(2S,4S)-2-[(3-acetyl-5-fluoroindol-1-yl)methyl]-4-phenoxypyrrolidin-1-yl]-2-amino-2-cyclohexylethanone;(2S,5S)-1-[(2S,4S)-2-[(3-acetyl-5-fluoroindol-1-yl)methyl]-4-phenoxypyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;tert-butyl N-[(2S,5S)-6-[(2S,4S)-2-[(3-acetyl-5-fluoroindol-1-yl)methyl]-4-phenoxypyrrolidin-1-yl]-5-cyclohexyl-3,6-dioxohexan-2-yl]-N-methylcarbamate;tert-butyl (3S)-4-[(2S,4S)-2-[(3-acetyl-5-fluoroindol-1-yl)methyl]-4-phenoxypyrrolidin-1-yl]-3-cyclohexyl-4-oxobutanoate;methane;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-1-[(2S,4S)-2-[(3-acetyl-5-fluoroindol-1-yl)methyl]-4-phenoxypyrrolidin-1-yl]-2-amino-2-cyclohexylethanone;(2S,5S)-1-[(2S,4S)-2-[(3-acetyl-5-fluoroindol-1-yl)methyl]-4-phenoxypyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;tert-butyl N-[(2S,5S)-6-[(2S,4S)-2-[(3-acetyl-5-fluoroindol-1-yl)methyl]-4-phenoxypyrrolidin-1-yl]-5-cyclohexyl-3,6-dioxohexan-2-yl]-N-methylcarbamate;tert-butyl (3S)-4-[(2S,4S)-2-[(3-acetyl-5-fluoroindol-1-yl)methyl]-4-phenoxypyrrolidin-1-yl]-3-cyclohexyl-4-oxobutanoate;methane;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
• PubChem CID: 163977628
• Molecular Formula: C148H194F4N12O22
• Molecular Weight: 2569.23 g/mol
• Exact Mass: 2567.44
• IUPAC Name: (2S)-1-[(2S,4S)-2-[(3-acetyl-5-fluoroindol-1-yl)methyl]-4-phenoxypyrrolidin-1-yl]-2-amino-2-cyclohexylethanone;(2S,5S)-1-[(2S,4S)-2-[(3-acetyl-5-fluoroindol-1-yl)methyl]-4-phenoxypyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;tert-butyl N-[(2S,5S)-6-[(2S,4S)-2-[(3-acetyl-5-fluoroindol-1-yl)methyl]-4-phenoxypyrrolidin-1-yl]-5-cyclohexyl-3,6-dioxohexan-2-yl]-N-methylcarbamate;tert-butyl (3S)-4-[(2S,4S)-2-[(3-acetyl-5-fluoroindol-1-yl)methyl]-4-phenoxypyrrolidin-1-yl]-3-cyclohexyl-4-oxobutanoate;methane;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
• SMILES: C.C.CC(=O)c1cn(C[C@@H]2C[C@H](Oc3ccccc3)CN2C(=O)[C@@H](CC(=O)OC(C)(C)C)C2CCCCC2)c2ccc(F)cc12.CC(=O)c1cn(C[C@@H]2C[C@H](Oc3ccccc3)CN2C(=O)[C@@H](CC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C2CCCCC2)c2ccc(F)cc12.CC(=O)c1cn(C[C@@H]2C[C@H](Oc3ccccc3)CN2C(=O)[C@@H](N)C2CCCCC2)c2ccc(F)cc12.CN[C@@H](C)C(=O)C[C@H](C(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1Cn1cc(C(C)=O)c2cc(F)ccc21)C1CCCCC1.C[C@@H](C(=O)O)N(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C39H50FN3O6.C35H43FN2O5.C34H42FN3O4.C29H34FN3O3.C9H17NO4.2CH4/c1-25(41(6)38(47)49-39(3,4)5)36(45)21-32(27-13-9-7-10-14-27)37(46)43-23-31(48-30-15-11-8-12-16-30)20-29(43)22-42-24-34(26(2)44)33-19-28(40)17-18-35(33)42;1-23(39)31-22-37(32-16-15-25(36)17-30(31)32)20-26-18-28(42-27-13-9-6-10-14-27)21-38(26)34(41)29(24-11-7-5-8-12-24)19-33(40)43-35(2,3)4;1-22(36-3)33(40)18-29(24-10-6-4-7-11-24)34(41)38-20-28(42-27-12-8-5-9-13-27)17-26(38)19-37-21-31(23(2)39)30-16-25(35)14-15-32(30)37;1-19(34)26-18-32(27-13-12-21(30)14-25(26)27)16-22-15-24(36-23-10-6-3-7-11-23)17-33(22)29(35)28(31)20-8-4-2-5-9-20;1-6(7(11)12)10(5)8(13)14-9(2,3)4;;/h8,11-12,15-19,24-25,27,29,31-32H,7,9-10,13-14,20-23H2,1-6H3;6,9-10,13-17,22,24,26,28-29H,5,7-8,11-12,18-21H2,1-4H3;5,8-9,12-16,21-22,24,26,28-29,36H,4,6-7,10-11,17-20H2,1-3H3;3,6-7,10-14,18,20,22,24,28H,2,4-5,8-9,15-17,31H2,1H3;6H,1-5H3,(H,11,12);2*1H4/t25-,29-,31-,32-;26-,28-,29-;22-,26-,28-,29-;22-,24-,28-;6-;;/m00000../s1
• InChIKey: SVONUXSOUCOIDT-PTQWLSSYSA-N
• XLogP: 27.74
• TPSA: 401.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 27
• Rotatable Bonds: 40
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2569.23
LogP ≤ 5	27.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,4S)-2-[(3-acetyl-5-fluoroindol-1-yl)methyl]-4-phenoxypyrrolidin-1-yl]-2-amino-2-cyclohexylethanone;(2S,5S)-1-[(2S,4S)-2-[(3-acetyl-5-fluoroindol-1-yl)methyl]-4-phenoxypyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;tert-butyl N-[(2S,5S)-6-[(2S,4S)-2-[(3-acetyl-5-fluoroindol-1-yl)methyl]-4-phenoxypyrrolidin-1-yl]-5-cyclohexyl-3,6-dioxohexan-2-yl]-N-methylcarbamate;tert-butyl (3S)-4-[(2S,4S)-2-[(3-acetyl-5-fluoroindol-1-yl)methyl]-4-phenoxypyrrolidin-1-yl]-3-cyclohexyl-4-oxobutanoate;methane;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?

The IUPAC name of (2S)-1-[(2S,4S)-2-[(3-acetyl-5-fluoroindol-1-yl)methyl]-4-phenoxypyrrolidin-1-yl]-2-amino-2-cyclohexylethanone;(2S,5S)-1-[(2S,4S)-2-[(3-acetyl-5-fluoroindol-1-yl)methyl]-4-phenoxypyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;tert-butyl N-[(2S,5S)-6-[(2S,4S)-2-[(3-acetyl-5-fluoroindol-1-yl)methyl]-4-phenoxypyrrolidin-1-yl]-5-cyclohexyl-3,6-dioxohexan-2-yl]-N-methylcarbamate;tert-butyl (3S)-4-[(2S,4S)-2-[(3-acetyl-5-fluoroindol-1-yl)methyl]-4-phenoxypyrrolidin-1-yl]-3-cyclohexyl-4-oxobutanoate;methane;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid (CID 163977628) is (2S)-1-[(2S,4S)-2-[(3-acetyl-5-fluoroindol-1-yl)methyl]-4-phenoxypyrrolidin-1-yl]-2-amino-2-cyclohexylethanone;(2S,5S)-1-[(2S,4S)-2-[(3-acetyl-5-fluoroindol-1-yl)methyl]-4-phenoxypyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;tert-butyl N-[(2S,5S)-6-[(2S,4S)-2-[(3-acetyl-5-fluoroindol-1-yl)methyl]-4-phenoxypyrrolidin-1-yl]-5-cyclohexyl-3,6-dioxohexan-2-yl]-N-methylcarbamate;tert-butyl (3S)-4-[(2S,4S)-2-[(3-acetyl-5-fluoroindol-1-yl)methyl]-4-phenoxypyrrolidin-1-yl]-3-cyclohexyl-4-oxobutanoate;methane;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid.

What is the SMILES notation for (2S)-1-[(2S,4S)-2-[(3-acetyl-5-fluoroindol-1-yl)methyl]-4-phenoxypyrrolidin-1-yl]-2-amino-2-cyclohexylethanone;(2S,5S)-1-[(2S,4S)-2-[(3-acetyl-5-fluoroindol-1-yl)methyl]-4-phenoxypyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;tert-butyl N-[(2S,5S)-6-[(2S,4S)-2-[(3-acetyl-5-fluoroindol-1-yl)methyl]-4-phenoxypyrrolidin-1-yl]-5-cyclohexyl-3,6-dioxohexan-2-yl]-N-methylcarbamate;tert-butyl (3S)-4-[(2S,4S)-2-[(3-acetyl-5-fluoroindol-1-yl)methyl]-4-phenoxypyrrolidin-1-yl]-3-cyclohexyl-4-oxobutanoate;methane;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?

The canonical SMILES for (2S)-1-[(2S,4S)-2-[(3-acetyl-5-fluoroindol-1-yl)methyl]-4-phenoxypyrrolidin-1-yl]-2-amino-2-cyclohexylethanone;(2S,5S)-1-[(2S,4S)-2-[(3-acetyl-5-fluoroindol-1-yl)methyl]-4-phenoxypyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;tert-butyl N-[(2S,5S)-6-[(2S,4S)-2-[(3-acetyl-5-fluoroindol-1-yl)methyl]-4-phenoxypyrrolidin-1-yl]-5-cyclohexyl-3,6-dioxohexan-2-yl]-N-methylcarbamate;tert-butyl (3S)-4-[(2S,4S)-2-[(3-acetyl-5-fluoroindol-1-yl)methyl]-4-phenoxypyrrolidin-1-yl]-3-cyclohexyl-4-oxobutanoate;methane;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid is C.C.CC(=O)c1cn(C[C@@H]2C[C@H](Oc3ccccc3)CN2C(=O)[C@@H](CC(=O)OC(C)(C)C)C2CCCCC2)c2ccc(F)cc12.CC(=O)c1cn(C[C@@H]2C[C@H](Oc3ccccc3)CN2C(=O)[C@@H](CC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C2CCCCC2)c2ccc(F)cc12.CC(=O)c1cn(C[C@@H]2C[C@H](Oc3ccccc3)CN2C(=O)[C@@H](N)C2CCCCC2)c2ccc(F)cc12.CN[C@@H](C)C(=O)C[C@H](C(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1Cn1cc(C(C)=O)c2cc(F)ccc21)C1CCCCC1.C[C@@H](C(=O)O)N(C)C(=O)OC(C)(C)C.

What is the InChIKey of (2S)-1-[(2S,4S)-2-[(3-acetyl-5-fluoroindol-1-yl)methyl]-4-phenoxypyrrolidin-1-yl]-2-amino-2-cyclohexylethanone;(2S,5S)-1-[(2S,4S)-2-[(3-acetyl-5-fluoroindol-1-yl)methyl]-4-phenoxypyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;tert-butyl N-[(2S,5S)-6-[(2S,4S)-2-[(3-acetyl-5-fluoroindol-1-yl)methyl]-4-phenoxypyrrolidin-1-yl]-5-cyclohexyl-3,6-dioxohexan-2-yl]-N-methylcarbamate;tert-butyl (3S)-4-[(2S,4S)-2-[(3-acetyl-5-fluoroindol-1-yl)methyl]-4-phenoxypyrrolidin-1-yl]-3-cyclohexyl-4-oxobutanoate;methane;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?

The InChIKey is SVONUXSOUCOIDT-PTQWLSSYSA-N. The full InChI is InChI=1S/C39H50FN3O6.C35H43FN2O5.C34H42FN3O4.C29H34FN3O3.C9H17NO4.2CH4/c1-25(41(6)38(47)49-39(3,4)5)36(45)21-32(27-13-9-7-10-14-27)37(46)43-23-31(48-30-15-11-8-12-16-30)20-29(43)22-42-24-34(26(2)44)33-19-28(40)17-18-35(33)42;1-23(39)31-22-37(32-16-15-25(36)17-30(31)32)20-26-18-28(42-27-13-9-6-10-14-27)21-38(26)34(41)29(24-11-7-5-8-12-24)19-33(40)43-35(2,3)4;1-22(36-3)33(40)18-29(24-10-6-4-7-11-24)34(41)38-20-28(42-27-12-8-5-9-13-27)17-26(38)19-37-21-31(23(2)39)30-16-25(35)14-15-32(30)37;1-19(34)26-18-32(27-13-12-21(30)14-25(26)27)16-22-15-24(36-23-10-6-3-7-11-23)17-33(22)29(35)28(31)20-8-4-2-5-9-20;1-6(7(11)12)10(5)8(13)14-9(2,3)4;;/h8,11-12,15-19,24-25,27,29,31-32H,7,9-10,13-14,20-23H2,1-6H3;6,9-10,13-17,22,24,26,28-29H,5,7-8,11-12,18-21H2,1-4H3;5,8-9,12-16,21-22,24,26,28-29,36H,4,6-7,10-11,17-20H2,1-3H3;3,6-7,10-14,18,20,22,24,28H,2,4-5,8-9,15-17,31H2,1H3;6H,1-5H3,(H,11,12);2*1H4/t25-,29-,31-,32-;26-,28-,29-;22-,26-,28-,29-;22-,24-,28-;6-;;/m00000../s1.

What are the key properties of (2S)-1-[(2S,4S)-2-[(3-acetyl-5-fluoroindol-1-yl)methyl]-4-phenoxypyrrolidin-1-yl]-2-amino-2-cyclohexylethanone;(2S,5S)-1-[(2S,4S)-2-[(3-acetyl-5-fluoroindol-1-yl)methyl]-4-phenoxypyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;tert-butyl N-[(2S,5S)-6-[(2S,4S)-2-[(3-acetyl-5-fluoroindol-1-yl)methyl]-4-phenoxypyrrolidin-1-yl]-5-cyclohexyl-3,6-dioxohexan-2-yl]-N-methylcarbamate;tert-butyl (3S)-4-[(2S,4S)-2-[(3-acetyl-5-fluoroindol-1-yl)methyl]-4-phenoxypyrrolidin-1-yl]-3-cyclohexyl-4-oxobutanoate;methane;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?

(2S)-1-[(2S,4S)-2-[(3-acetyl-5-fluoroindol-1-yl)methyl]-4-phenoxypyrrolidin-1-yl]-2-amino-2-cyclohexylethanone;(2S,5S)-1-[(2S,4S)-2-[(3-acetyl-5-fluoroindol-1-yl)methyl]-4-phenoxypyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;tert-butyl N-[(2S,5S)-6-[(2S,4S)-2-[(3-acetyl-5-fluoroindol-1-yl)methyl]-4-phenoxypyrrolidin-1-yl]-5-cyclohexyl-3,6-dioxohexan-2-yl]-N-methylcarbamate;tert-butyl (3S)-4-[(2S,4S)-2-[(3-acetyl-5-fluoroindol-1-yl)methyl]-4-phenoxypyrrolidin-1-yl]-3-cyclohexyl-4-oxobutanoate;methane;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid has a molecular weight of 2569.23 g/mol, XLogP of 27.74, 40 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S,4S)-2-[(3-acetyl-5-fluoroindol-1-yl)methyl]-4-phenoxypyrrolidin-1-yl]-2-amino-2-cyclohexylethanone;(2S,5S)-1-[(2S,4S)-2-[(3-acetyl-5-fluoroindol-1-yl)methyl]-4-phenoxypyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;tert-butyl N-[(2S,5S)-6-[(2S,4S)-2-[(3-acetyl-5-fluoroindol-1-yl)methyl]-4-phenoxypyrrolidin-1-yl]-5-cyclohexyl-3,6-dioxohexan-2-yl]-N-methylcarbamate;tert-butyl (3S)-4-[(2S,4S)-2-[(3-acetyl-5-fluoroindol-1-yl)methyl]-4-phenoxypyrrolidin-1-yl]-3-cyclohexyl-4-oxobutanoate;methane;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid is sourced from PubChem (CID 163977628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).