[(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;[(3S,5R)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-1-[(2R,5S)-2-ethyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxohexanoyl]pyrrolidin-3-yl] acetate;tert-butyl acetate

C101H135F4N13O20 — CID 162000836

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;[(3S,5R)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-1-[(2R,5S)-2-ethyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxohexanoyl]pyrrolidin-3-yl] acetate;tert-butyl acetate

[(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;[(3S,5R)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-1-[(2R,5S)-2-ethyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxohexanoyl]pyrrolidin-3-yl] acetate;tert-butyl acetate (PubChem CID 162000836) has the molecular formula C101H135F4N13O20 and a molecular weight of 1927.25 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;[(3S,5R)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-1-[(2R,5S)-2-ethyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxohexanoyl]pyrrolidin-3-yl] acetate;tert-butyl acetate.

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;[(3S,5R)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-1-[(2R,5S)-2-ethyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxohexanoyl]pyrrolidin-3-yl] acetate;tert-butyl acetate
• PubChem CID: 162000836
• Molecular Formula: C101H135F4N13O20
• Molecular Weight: 1927.25 g/mol
• Exact Mass: 1925.99
• 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;[(3S,5R)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-1-[(2R,5S)-2-ethyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxohexanoyl]pyrrolidin-3-yl] acetate;tert-butyl acetate
• SMILES: CC(=O)OC(C)(C)C.CC[C@H](CC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)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)C(=O)OC(C)(C)C)[nH]c2cc(F)ccc12.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
• InChI: InChI=1S/C57H77F2N7O12.C38H46F2N6O6.C6H12O2/c1-15-34(21-48(69)30(3)63(13)54(73)77-56(7,8)9)52(71)65-28-39(75-32(5)67)24-37(65)26-43-41-19-17-35(58)22-46(41)60-49(43)50-44(42-20-18-36(59)23-47(42)61-50)27-38-25-40(76-33(6)68)29-66(38)53(72)45(16-2)62-51(70)31(4)64(14)55(74)78-57(10,11)12;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;1-5(7)8-6(2,3)4/h17-20,22-23,30-31,34,37-40,45,60-61H,15-16,21,24-29H2,1-14H3,(H,62,70);7-12,23-26,31-32,43-44H,5-6,13-18,41-42H2,1-4H3;1-4H3/t30-,31-,34+,37-,38-,39-,40-,45-;23-,24-,25-,26-,31-,32-;/m00./s1
• InChIKey: YSENEHBUQZWNBB-CDOCJZMVSA-N
• XLogP: 13.70
• TPSA: 433.19 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Rotatable Bonds: 29
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1927.25
LogP ≤ 5	13.70
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	22

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;[(3S,5R)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-1-[(2R,5S)-2-ethyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxohexanoyl]pyrrolidin-3-yl] acetate;tert-butyl acetate?

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;[(3S,5R)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-1-[(2R,5S)-2-ethyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxohexanoyl]pyrrolidin-3-yl] acetate;tert-butyl acetate (CID 162000836) 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;[(3S,5R)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-1-[(2R,5S)-2-ethyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxohexanoyl]pyrrolidin-3-yl] acetate;tert-butyl acetate.

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;[(3S,5R)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-1-[(2R,5S)-2-ethyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxohexanoyl]pyrrolidin-3-yl] acetate;tert-butyl acetate?

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;[(3S,5R)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-1-[(2R,5S)-2-ethyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxohexanoyl]pyrrolidin-3-yl] acetate;tert-butyl acetate is CC(=O)OC(C)(C)C.CC[C@H](CC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)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)C(=O)OC(C)(C)C)[nH]c2cc(F)ccc12.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.

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;[(3S,5R)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-1-[(2R,5S)-2-ethyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxohexanoyl]pyrrolidin-3-yl] acetate;tert-butyl acetate?

The InChIKey is YSENEHBUQZWNBB-CDOCJZMVSA-N. The full InChI is InChI=1S/C57H77F2N7O12.C38H46F2N6O6.C6H12O2/c1-15-34(21-48(69)30(3)63(13)54(73)77-56(7,8)9)52(71)65-28-39(75-32(5)67)24-37(65)26-43-41-19-17-35(58)22-46(41)60-49(43)50-44(42-20-18-36(59)23-47(42)61-50)27-38-25-40(76-33(6)68)29-66(38)53(72)45(16-2)62-51(70)31(4)64(14)55(74)78-57(10,11)12;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;1-5(7)8-6(2,3)4/h17-20,22-23,30-31,34,37-40,45,60-61H,15-16,21,24-29H2,1-14H3,(H,62,70);7-12,23-26,31-32,43-44H,5-6,13-18,41-42H2,1-4H3;1-4H3/t30-,31-,34+,37-,38-,39-,40-,45-;23-,24-,25-,26-,31-,32-;/m00./s1.

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;[(3S,5R)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-1-[(2R,5S)-2-ethyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxohexanoyl]pyrrolidin-3-yl] acetate;tert-butyl acetate?

[(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;[(3S,5R)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-1-[(2R,5S)-2-ethyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxohexanoyl]pyrrolidin-3-yl] acetate;tert-butyl acetate has a molecular weight of 1927.25 g/mol, XLogP of 13.70, 29 rotatable bonds, 7 hydrogen bond donors, and 22 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;[(3S,5R)-5-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-1-[(2R,5S)-2-ethyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxohexanoyl]pyrrolidin-3-yl] acetate;tert-butyl acetate is sourced from PubChem (CID 162000836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).