benzyl (2R,4S)-4-acetyloxy-2-[[2-[3-[[(2R,4S)-4-acetyloxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate

C46H44F2N4O8 — CID 58097626

IUPACbenzyl (2R,4S)-4-acetyloxy-2-[[2-[3-[[(2R,4S)-4-acetyloxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate
SMILESCC(=O)O[C@H]1C[C@@H](Cc2c(-c3[nH]c4cc(F)ccc4c3C[C@@H]3C[C@H](OC(C)=O)CN3C(=O)OCc3ccccc3)[nH]c3cc(F)ccc23)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C46H44F2N4O8/c1-27(53)59-35-19-33(51(23-35)45(55)57-25-29-9-5-3-6-10-29)21-39-37-15-13-31(47)17-41(37)49-43(39)44-40(38-16-14-32(48)18-42(38)50-44)22-34-20-36(60-28(2)54)24-52(34)46(56)58-26-30-11-7-4-8-12-30/h3-18,33-36,49-50H,19-26H2,1-2H3/t33-,34-,35-,36-/m0/s1
InChIKeyAIXYDQQJCRNMIP-ZYADHFCISA-N
MW818.87 g/mol
LogP8.36
Rot. Bonds11

About benzyl (2R,4S)-4-acetyloxy-2-[[2-[3-[[(2R,4S)-4-acetyloxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate

benzyl (2R,4S)-4-acetyloxy-2-[[2-[3-[[(2R,4S)-4-acetyloxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate (PubChem CID 58097626) has the molecular formula C46H44F2N4O8 and a molecular weight of 818.87 g/mol. Its IUPAC name is benzyl (2R,4S)-4-acetyloxy-2-[[2-[3-[[(2R,4S)-4-acetyloxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,4S)-4-acetyloxy-2-[[2-[3-[[(2R,4S)-4-acetyloxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate
PubChem CID58097626
Molecular FormulaC46H44F2N4O8
Molecular Weight818.87 g/mol
Exact Mass818.31
IUPAC Namebenzyl (2R,4S)-4-acetyloxy-2-[[2-[3-[[(2R,4S)-4-acetyloxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate
SMILESCC(=O)O[C@H]1C[C@@H](Cc2c(-c3[nH]c4cc(F)ccc4c3C[C@@H]3C[C@H](OC(C)=O)CN3C(=O)OCc3ccccc3)[nH]c3cc(F)ccc23)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C46H44F2N4O8/c1-27(53)59-35-19-33(51(23-35)45(55)57-25-29-9-5-3-6-10-29)21-39-37-15-13-31(47)17-41(37)49-43(39)44-40(38-16-14-32(48)18-42(38)50-44)22-34-20-36(60-28(2)54)24-52(34)46(56)58-26-30-11-7-4-8-12-30/h3-18,33-36,49-50H,19-26H2,1-2H3/t33-,34-,35-,36-/m0/s1
InChIKeyAIXYDQQJCRNMIP-ZYADHFCISA-N
XLogP8.36
TPSA143.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.87
LogP ≤ 58.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (2R,4S)-4-acetyloxy-2-[[2-[3-[[(2R,4S)-4-acetyloxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R,4S)-4-acetyloxy-2-[[2-[3-[[(2R,4S)-4-acetyloxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate (CID 58097626) is benzyl (2R,4S)-4-acetyloxy-2-[[2-[3-[[(2R,4S)-4-acetyloxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R,4S)-4-acetyloxy-2-[[2-[3-[[(2R,4S)-4-acetyloxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R,4S)-4-acetyloxy-2-[[2-[3-[[(2R,4S)-4-acetyloxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate is CC(=O)O[C@H]1C[C@@H](Cc2c(-c3[nH]c4cc(F)ccc4c3C[C@@H]3C[C@H](OC(C)=O)CN3C(=O)OCc3ccccc3)[nH]c3cc(F)ccc23)N(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl (2R,4S)-4-acetyloxy-2-[[2-[3-[[(2R,4S)-4-acetyloxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is AIXYDQQJCRNMIP-ZYADHFCISA-N. The full InChI is InChI=1S/C46H44F2N4O8/c1-27(53)59-35-19-33(51(23-35)45(55)57-25-29-9-5-3-6-10-29)21-39-37-15-13-31(47)17-41(37)49-43(39)44-40(38-16-14-32(48)18-42(38)50-44)22-34-20-36(60-28(2)54)24-52(34)46(56)58-26-30-11-7-4-8-12-30/h3-18,33-36,49-50H,19-26H2,1-2H3/t33-,34-,35-,36-/m0/s1.
What are the key properties of benzyl (2R,4S)-4-acetyloxy-2-[[2-[3-[[(2R,4S)-4-acetyloxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate?
benzyl (2R,4S)-4-acetyloxy-2-[[2-[3-[[(2R,4S)-4-acetyloxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 818.87 g/mol, XLogP of 8.36, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,4S)-4-acetyloxy-2-[[2-[3-[[(2R,4S)-4-acetyloxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58097626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).