[(2R,3S)-2-[[5-fluoro-2-[6-fluoro-3-[[(2R,3S)-1-[(2S,5S)-2-[(1R)-1-methoxyethyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxohexanoyl]-3-methylpyrrolidin-2-yl]methyl]-1H-indol-2-yl]-3H-inden-1-yl]methyl]-1-[(2S,3R)-3-methoxy-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-3-yl] acetate

C59H82F2N6O12 — CID 58545149

About [(2R,3S)-2-[[5-fluoro-2-[6-fluoro-3-[[(2R,3S)-1-[(2S,5S)-2-[(1R)-1-methoxyethyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxohexanoyl]-3-methylpyrrolidin-2-yl]methyl]-1H-indol-2-yl]-3H-inden-1-yl]methyl]-1-[(2S,3R)-3-methoxy-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-3-yl] acetate

[(2R,3S)-2-[[5-fluoro-2-[6-fluoro-3-[[(2R,3S)-1-[(2S,5S)-2-[(1R)-1-methoxyethyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxohexanoyl]-3-methylpyrrolidin-2-yl]methyl]-1H-indol-2-yl]-3H-inden-1-yl]methyl]-1-[(2S,3R)-3-methoxy-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-3-yl] acetate (PubChem CID 58545149) has the molecular formula C59H82F2N6O12 and a molecular weight of 1105.33 g/mol. Its IUPAC name is [(2R,3S)-2-[[5-fluoro-2-[6-fluoro-3-[[(2R,3S)-1-[(2S,5S)-2-[(1R)-1-methoxyethyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxohexanoyl]-3-methylpyrrolidin-2-yl]methyl]-1H-indol-2-yl]-3H-inden-1-yl]methyl]-1-[(2S,3R)-3-methoxy-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-3-yl] acetate.

Molecular Properties

• Compound Name: [(2R,3S)-2-[[5-fluoro-2-[6-fluoro-3-[[(2R,3S)-1-[(2S,5S)-2-[(1R)-1-methoxyethyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxohexanoyl]-3-methylpyrrolidin-2-yl]methyl]-1H-indol-2-yl]-3H-inden-1-yl]methyl]-1-[(2S,3R)-3-methoxy-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-3-yl] acetate
• PubChem CID: 58545149
• Molecular Formula: C59H82F2N6O12
• Molecular Weight: 1105.33 g/mol
• Exact Mass: 1104.60
• IUPAC Name: [(2R,3S)-2-[[5-fluoro-2-[6-fluoro-3-[[(2R,3S)-1-[(2S,5S)-2-[(1R)-1-methoxyethyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxohexanoyl]-3-methylpyrrolidin-2-yl]methyl]-1H-indol-2-yl]-3H-inden-1-yl]methyl]-1-[(2S,3R)-3-methoxy-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-3-yl] acetate
• SMILES: CO[C@H](C)[C@H](CC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(=O)N1CC[C@H](C)[C@H]1Cc1c(C2=C(C[C@@H]3[C@@H](OC(C)=O)CCN3C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)[C@@H](C)OC)c3ccc(F)cc3C2)[nH]c2cc(F)ccc12
• InChI: InChI=1S/C59H82F2N6O12/c1-31-21-23-66(54(71)42(34(4)75-15)30-49(69)32(2)64(13)56(73)78-58(7,8)9)47(31)29-45-41-20-18-39(61)27-46(41)62-52(45)44-26-37-25-38(60)17-19-40(37)43(44)28-48-50(77-36(6)68)22-24-67(48)55(72)51(35(5)76-16)63-53(70)33(3)65(14)57(74)79-59(10,11)12/h17-20,25,27,31-35,42,47-48,50-51,62H,21-24,26,28-30H2,1-16H3,(H,63,70)/t31-,32-,33-,34+,35+,42-,47+,48+,50-,51-/m0/s1
• InChIKey: TUERKVMGTIVIQB-MXOKXFKWSA-N
• XLogP: 8.26
• TPSA: 206.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1105.33
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-2-[[5-fluoro-2-[6-fluoro-3-[[(2R,3S)-1-[(2S,5S)-2-[(1R)-1-methoxyethyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxohexanoyl]-3-methylpyrrolidin-2-yl]methyl]-1H-indol-2-yl]-3H-inden-1-yl]methyl]-1-[(2S,3R)-3-methoxy-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-3-yl] acetate?

The IUPAC name of [(2R,3S)-2-[[5-fluoro-2-[6-fluoro-3-[[(2R,3S)-1-[(2S,5S)-2-[(1R)-1-methoxyethyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxohexanoyl]-3-methylpyrrolidin-2-yl]methyl]-1H-indol-2-yl]-3H-inden-1-yl]methyl]-1-[(2S,3R)-3-methoxy-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-3-yl] acetate (CID 58545149) is [(2R,3S)-2-[[5-fluoro-2-[6-fluoro-3-[[(2R,3S)-1-[(2S,5S)-2-[(1R)-1-methoxyethyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxohexanoyl]-3-methylpyrrolidin-2-yl]methyl]-1H-indol-2-yl]-3H-inden-1-yl]methyl]-1-[(2S,3R)-3-methoxy-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-3-yl] acetate.

What is the SMILES notation for [(2R,3S)-2-[[5-fluoro-2-[6-fluoro-3-[[(2R,3S)-1-[(2S,5S)-2-[(1R)-1-methoxyethyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxohexanoyl]-3-methylpyrrolidin-2-yl]methyl]-1H-indol-2-yl]-3H-inden-1-yl]methyl]-1-[(2S,3R)-3-methoxy-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-3-yl] acetate?

The canonical SMILES for [(2R,3S)-2-[[5-fluoro-2-[6-fluoro-3-[[(2R,3S)-1-[(2S,5S)-2-[(1R)-1-methoxyethyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxohexanoyl]-3-methylpyrrolidin-2-yl]methyl]-1H-indol-2-yl]-3H-inden-1-yl]methyl]-1-[(2S,3R)-3-methoxy-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-3-yl] acetate is CO[C@H](C)[C@H](CC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(=O)N1CC[C@H](C)[C@H]1Cc1c(C2=C(C[C@@H]3[C@@H](OC(C)=O)CCN3C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)[C@@H](C)OC)c3ccc(F)cc3C2)[nH]c2cc(F)ccc12.

What is the InChIKey of [(2R,3S)-2-[[5-fluoro-2-[6-fluoro-3-[[(2R,3S)-1-[(2S,5S)-2-[(1R)-1-methoxyethyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxohexanoyl]-3-methylpyrrolidin-2-yl]methyl]-1H-indol-2-yl]-3H-inden-1-yl]methyl]-1-[(2S,3R)-3-methoxy-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-3-yl] acetate?

The InChIKey is TUERKVMGTIVIQB-MXOKXFKWSA-N. The full InChI is InChI=1S/C59H82F2N6O12/c1-31-21-23-66(54(71)42(34(4)75-15)30-49(69)32(2)64(13)56(73)78-58(7,8)9)47(31)29-45-41-20-18-39(61)27-46(41)62-52(45)44-26-37-25-38(60)17-19-40(37)43(44)28-48-50(77-36(6)68)22-24-67(48)55(72)51(35(5)76-16)63-53(70)33(3)65(14)57(74)79-59(10,11)12/h17-20,25,27,31-35,42,47-48,50-51,62H,21-24,26,28-30H2,1-16H3,(H,63,70)/t31-,32-,33-,34+,35+,42-,47+,48+,50-,51-/m0/s1.

What are the key properties of [(2R,3S)-2-[[5-fluoro-2-[6-fluoro-3-[[(2R,3S)-1-[(2S,5S)-2-[(1R)-1-methoxyethyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxohexanoyl]-3-methylpyrrolidin-2-yl]methyl]-1H-indol-2-yl]-3H-inden-1-yl]methyl]-1-[(2S,3R)-3-methoxy-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-3-yl] acetate?

[(2R,3S)-2-[[5-fluoro-2-[6-fluoro-3-[[(2R,3S)-1-[(2S,5S)-2-[(1R)-1-methoxyethyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxohexanoyl]-3-methylpyrrolidin-2-yl]methyl]-1H-indol-2-yl]-3H-inden-1-yl]methyl]-1-[(2S,3R)-3-methoxy-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-3-yl] acetate has a molecular weight of 1105.33 g/mol, XLogP of 8.26, 19 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S)-2-[[5-fluoro-2-[6-fluoro-3-[[(2R,3S)-1-[(2S,5S)-2-[(1R)-1-methoxyethyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxohexanoyl]-3-methylpyrrolidin-2-yl]methyl]-1H-indol-2-yl]-3H-inden-1-yl]methyl]-1-[(2S,3R)-3-methoxy-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-3-yl] acetate is sourced from PubChem (CID 58545149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).