[(3S,5R)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-aminobutanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-1-[(2S)-2-aminobutanoyl]pyrrolidin-3-yl] acetate;tert-butyl (3R,6R)-6-[(2R,4S)-4-acetyloxy-2-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(trideuteriomethyl)amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]pyrrolidine-1-carbonyl]-3-methyl-4-oxo-2-(trideuteriomethyl)octanoate;tert-butyl N-methyl-N-[2-(methylamino)propanoyl]carbamate

C₁₀₆H₁₄₄F₄N₁₄O₂₁ — CID 158574350

About [(3S,5R)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-aminobutanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-1-[(2S)-2-aminobutanoyl]pyrrolidin-3-yl] acetate;tert-butyl (3R,6R)-6-[(2R,4S)-4-acetyloxy-2-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(trideuteriomethyl)amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]pyrrolidine-1-carbonyl]-3-methyl-4-oxo-2-(trideuteriomethyl)octanoate;tert-butyl N-methyl-N-[2-(methylamino)propanoyl]carbamate

[(3S,5R)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-aminobutanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-1-[(2S)-2-aminobutanoyl]pyrrolidin-3-yl] acetate;tert-butyl (3R,6R)-6-[(2R,4S)-4-acetyloxy-2-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(trideuteriomethyl)amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]pyrrolidine-1-carbonyl]-3-methyl-4-oxo-2-(trideuteriomethyl)octanoate;tert-butyl N-methyl-N-[2-(methylamino)propanoyl]carbamate (PubChem CID 158574350) has the molecular formula C₁₀₆H₁₄₄F₄N₁₄O₂₁ and a molecular weight of 2032.42 g/mol. Its IUPAC name is [(3S,5R)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-aminobutanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-1-[(2S)-2-aminobutanoyl]pyrrolidin-3-yl] acetate;tert-butyl (3R,6R)-6-[(2R,4S)-4-acetyloxy-2-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(trideuteriomethyl)amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]pyrrolidine-1-carbonyl]-3-methyl-4-oxo-2-(trideuteriomethyl)octanoate;tert-butyl N-methyl-N-[2-(methylamino)propanoyl]carbamate.

Molecular Properties

• Compound Name: [(3S,5R)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-aminobutanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-1-[(2S)-2-aminobutanoyl]pyrrolidin-3-yl] acetate;tert-butyl (3R,6R)-6-[(2R,4S)-4-acetyloxy-2-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(trideuteriomethyl)amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]pyrrolidine-1-carbonyl]-3-methyl-4-oxo-2-(trideuteriomethyl)octanoate;tert-butyl N-methyl-N-[2-(methylamino)propanoyl]carbamate
• PubChem CID: 158574350
• Molecular Formula: C₁₀₆H₁₄₄F₄N₁₄O₂₁
• Molecular Weight: 2032.42 g/mol
• Exact Mass: 2031.09
• IUPAC Name: [(3S,5R)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-aminobutanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-1-[(2S)-2-aminobutanoyl]pyrrolidin-3-yl] acetate;tert-butyl (3R,6R)-6-[(2R,4S)-4-acetyloxy-2-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(trideuteriomethyl)amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]pyrrolidine-1-carbonyl]-3-methyl-4-oxo-2-(trideuteriomethyl)octanoate;tert-butyl N-methyl-N-[2-(methylamino)propanoyl]carbamate
• SMILES: CC[C@H](N)C(=O)N1C[C@@H](OC(C)=O)C[C@H]1Cc1c(-c2[nH]c3cc(F)ccc3c2C[C@@H]2C[C@H](OC(C)=O)CN2C(=O)[C@@H](N)CC)[nH]c2cc(F)ccc12.CNC(C)C(=O)N(C)C(=O)OC(C)(C)C.[2H]C([2H])([2H])C(C(=O)OC(C)(C)C)[C@@H](C)C(=O)C[C@@H](CC)C(=O)N1C[C@@H](OC(C)=O)C[C@H]1Cc1c(-c2[nH]c3cc(F)ccc3c2C[C@@H]2C[C@H](OC(C)=O)CN2C(=O)[C@H](CC)NC(=O)[C@H](C)N(C(=O)OC(C)(C)C)C([2H])([2H])[2H])[nH]c2cc(F)ccc12
• InChI: InChI=1S/C58H78F2N6O12.C38H46F2N6O6.C10H20N2O3/c1-15-35(21-49(69)30(3)31(4)55(73)77-57(8,9)10)53(71)65-28-40(75-33(6)67)24-38(65)26-44-42-19-17-36(59)22-47(42)61-50(44)51-45(43-20-18-37(60)23-48(43)62-51)27-39-25-41(76-34(7)68)29-66(39)54(72)46(16-2)63-52(70)32(5)64(14)56(74)78-58(11,12)13;1-5-31(41)37(49)45-17-25(51-19(3)47)13-23(45)15-29-27-9-7-21(39)11-33(27)43-35(29)36-30(28-10-8-22(40)12-34(28)44-36)16-24-14-26(52-20(4)48)18-46(24)38(50)32(42)6-2;1-7(11-5)8(13)12(6)9(14)15-10(2,3)4/h17-20,22-23,30-32,35,38-41,46,61-62H,15-16,21,24-29H2,1-14H3,(H,63,70);7-12,23-26,31-32,43-44H,5-6,13-18,41-42H2,1-4H3;7,11H,1-6H3/t30-,31?,32+,35-,38+,39+,40+,41+,46+;23-,24-,25-,26-,31-,32-;/m10./s1/i4D3,14D3
• InChIKey: HSLYYKOFRCXILW-KSMUCCGTSA-N
• XLogP: 13.70
• TPSA: 462.29 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 24
• Rotatable Bonds: 34
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2032.42
LogP ≤ 5	13.70
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S,5R)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-aminobutanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-1-[(2S)-2-aminobutanoyl]pyrrolidin-3-yl] acetate;tert-butyl (3R,6R)-6-[(2R,4S)-4-acetyloxy-2-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(trideuteriomethyl)amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]pyrrolidine-1-carbonyl]-3-methyl-4-oxo-2-(trideuteriomethyl)octanoate;tert-butyl N-methyl-N-[2-(methylamino)propanoyl]carbamate?

The IUPAC name of [(3S,5R)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-aminobutanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-1-[(2S)-2-aminobutanoyl]pyrrolidin-3-yl] acetate;tert-butyl (3R,6R)-6-[(2R,4S)-4-acetyloxy-2-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(trideuteriomethyl)amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]pyrrolidine-1-carbonyl]-3-methyl-4-oxo-2-(trideuteriomethyl)octanoate;tert-butyl N-methyl-N-[2-(methylamino)propanoyl]carbamate (CID 158574350) is [(3S,5R)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-aminobutanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-1-[(2S)-2-aminobutanoyl]pyrrolidin-3-yl] acetate;tert-butyl (3R,6R)-6-[(2R,4S)-4-acetyloxy-2-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(trideuteriomethyl)amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]pyrrolidine-1-carbonyl]-3-methyl-4-oxo-2-(trideuteriomethyl)octanoate;tert-butyl N-methyl-N-[2-(methylamino)propanoyl]carbamate.

What is the SMILES notation for [(3S,5R)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-aminobutanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-1-[(2S)-2-aminobutanoyl]pyrrolidin-3-yl] acetate;tert-butyl (3R,6R)-6-[(2R,4S)-4-acetyloxy-2-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(trideuteriomethyl)amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]pyrrolidine-1-carbonyl]-3-methyl-4-oxo-2-(trideuteriomethyl)octanoate;tert-butyl N-methyl-N-[2-(methylamino)propanoyl]carbamate?

The canonical SMILES for [(3S,5R)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-aminobutanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-1-[(2S)-2-aminobutanoyl]pyrrolidin-3-yl] acetate;tert-butyl (3R,6R)-6-[(2R,4S)-4-acetyloxy-2-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(trideuteriomethyl)amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]pyrrolidine-1-carbonyl]-3-methyl-4-oxo-2-(trideuteriomethyl)octanoate;tert-butyl N-methyl-N-[2-(methylamino)propanoyl]carbamate is CC[C@H](N)C(=O)N1C[C@@H](OC(C)=O)C[C@H]1Cc1c(-c2[nH]c3cc(F)ccc3c2C[C@@H]2C[C@H](OC(C)=O)CN2C(=O)[C@@H](N)CC)[nH]c2cc(F)ccc12.CNC(C)C(=O)N(C)C(=O)OC(C)(C)C.[2H]C([2H])([2H])C(C(=O)OC(C)(C)C)[C@@H](C)C(=O)C[C@@H](CC)C(=O)N1C[C@@H](OC(C)=O)C[C@H]1Cc1c(-c2[nH]c3cc(F)ccc3c2C[C@@H]2C[C@H](OC(C)=O)CN2C(=O)[C@H](CC)NC(=O)[C@H](C)N(C(=O)OC(C)(C)C)C([2H])([2H])[2H])[nH]c2cc(F)ccc12.

What is the InChIKey of [(3S,5R)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-aminobutanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-1-[(2S)-2-aminobutanoyl]pyrrolidin-3-yl] acetate;tert-butyl (3R,6R)-6-[(2R,4S)-4-acetyloxy-2-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(trideuteriomethyl)amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]pyrrolidine-1-carbonyl]-3-methyl-4-oxo-2-(trideuteriomethyl)octanoate;tert-butyl N-methyl-N-[2-(methylamino)propanoyl]carbamate?

The InChIKey is HSLYYKOFRCXILW-KSMUCCGTSA-N. The full InChI is InChI=1S/C58H78F2N6O12.C38H46F2N6O6.C10H20N2O3/c1-15-35(21-49(69)30(3)31(4)55(73)77-57(8,9)10)53(71)65-28-40(75-33(6)67)24-38(65)26-44-42-19-17-36(59)22-47(42)61-50(44)51-45(43-20-18-37(60)23-48(43)62-51)27-39-25-41(76-34(7)68)29-66(39)54(72)46(16-2)63-52(70)32(5)64(14)56(74)78-58(11,12)13;1-5-31(41)37(49)45-17-25(51-19(3)47)13-23(45)15-29-27-9-7-21(39)11-33(27)43-35(29)36-30(28-10-8-22(40)12-34(28)44-36)16-24-14-26(52-20(4)48)18-46(24)38(50)32(42)6-2;1-7(11-5)8(13)12(6)9(14)15-10(2,3)4/h17-20,22-23,30-32,35,38-41,46,61-62H,15-16,21,24-29H2,1-14H3,(H,63,70);7-12,23-26,31-32,43-44H,5-6,13-18,41-42H2,1-4H3;7,11H,1-6H3/t30-,31?,32+,35-,38+,39+,40+,41+,46+;23-,24-,25-,26-,31-,32-;/m10./s1/i4D3,14D3;;.

What are the key properties of [(3S,5R)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-aminobutanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-1-[(2S)-2-aminobutanoyl]pyrrolidin-3-yl] acetate;tert-butyl (3R,6R)-6-[(2R,4S)-4-acetyloxy-2-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(trideuteriomethyl)amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]pyrrolidine-1-carbonyl]-3-methyl-4-oxo-2-(trideuteriomethyl)octanoate;tert-butyl N-methyl-N-[2-(methylamino)propanoyl]carbamate?

[(3S,5R)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-aminobutanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-1-[(2S)-2-aminobutanoyl]pyrrolidin-3-yl] acetate;tert-butyl (3R,6R)-6-[(2R,4S)-4-acetyloxy-2-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(trideuteriomethyl)amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]pyrrolidine-1-carbonyl]-3-methyl-4-oxo-2-(trideuteriomethyl)octanoate;tert-butyl N-methyl-N-[2-(methylamino)propanoyl]carbamate has a molecular weight of 2032.42 g/mol, XLogP of 13.70, 34 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,5R)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-aminobutanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-1-[(2S)-2-aminobutanoyl]pyrrolidin-3-yl] acetate;tert-butyl (3R,6R)-6-[(2R,4S)-4-acetyloxy-2-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(trideuteriomethyl)amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]pyrrolidine-1-carbonyl]-3-methyl-4-oxo-2-(trideuteriomethyl)octanoate;tert-butyl N-methyl-N-[2-(methylamino)propanoyl]carbamate is sourced from PubChem (CID 158574350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158574350 — identifiers, structure, computed properties (public domain)

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