benzyl (2S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate

C48H50F2N4O8 — CID 67989651

IUPACbenzyl (2S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate
SMILESC[C@@H]1O[C@H](n2c(-c3[nH]c4cc(F)ccc4c3C[C@@H]3CCCN3C(=O)OCc3ccccc3)c(C[C@@H]3CCCN3C(=O)OCc3ccccc3)c3ccc(F)cc32)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C48H50F2N4O8/c1-28-43(55)44(56)45(57)46(62-28)54-40-23-32(50)17-19-36(40)38(25-34-15-9-21-53(34)48(59)61-27-30-12-6-3-7-13-30)42(54)41-37(35-18-16-31(49)22-39(35)51-41)24-33-14-8-20-52(33)47(58)60-26-29-10-4-2-5-11-29/h2-7,10-13,16-19,22-23,28,33-34,43-46,51,55-57H,8-9,14-15,20-21,24-27H2,1H3/t28-,33-,34-,43+,44+,45-,46-/m0/s1
InChIKeyOKZJWXZKVWKOCH-WZJKXDGZSA-N
MW848.94 g/mol
LogP7.76
Rot. Bonds10

About benzyl (2S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate

benzyl (2S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate (PubChem CID 67989651) has the molecular formula C48H50F2N4O8 and a molecular weight of 848.94 g/mol. Its IUPAC name is benzyl (2S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate
PubChem CID67989651
Molecular FormulaC48H50F2N4O8
Molecular Weight848.94 g/mol
Exact Mass848.36
IUPAC Namebenzyl (2S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate
SMILESC[C@@H]1O[C@H](n2c(-c3[nH]c4cc(F)ccc4c3C[C@@H]3CCCN3C(=O)OCc3ccccc3)c(C[C@@H]3CCCN3C(=O)OCc3ccccc3)c3ccc(F)cc32)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C48H50F2N4O8/c1-28-43(55)44(56)45(57)46(62-28)54-40-23-32(50)17-19-36(40)38(25-34-15-9-21-53(34)48(59)61-27-30-12-6-3-7-13-30)42(54)41-37(35-18-16-31(49)22-39(35)51-41)24-33-14-8-20-52(33)47(58)60-26-29-10-4-2-5-11-29/h2-7,10-13,16-19,22-23,28,33-34,43-46,51,55-57H,8-9,14-15,20-21,24-27H2,1H3/t28-,33-,34-,43+,44+,45-,46-/m0/s1
InChIKeyOKZJWXZKVWKOCH-WZJKXDGZSA-N
XLogP7.76
TPSA149.72 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.94
LogP ≤ 57.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze benzyl (2S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate (CID 67989651) is benzyl (2S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate is C[C@@H]1O[C@H](n2c(-c3[nH]c4cc(F)ccc4c3C[C@@H]3CCCN3C(=O)OCc3ccccc3)c(C[C@@H]3CCCN3C(=O)OCc3ccccc3)c3ccc(F)cc32)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of benzyl (2S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is OKZJWXZKVWKOCH-WZJKXDGZSA-N. The full InChI is InChI=1S/C48H50F2N4O8/c1-28-43(55)44(56)45(57)46(62-28)54-40-23-32(50)17-19-36(40)38(25-34-15-9-21-53(34)48(59)61-27-30-12-6-3-7-13-30)42(54)41-37(35-18-16-31(49)22-39(35)51-41)24-33-14-8-20-52(33)47(58)60-26-29-10-4-2-5-11-29/h2-7,10-13,16-19,22-23,28,33-34,43-46,51,55-57H,8-9,14-15,20-21,24-27H2,1H3/t28-,33-,34-,43+,44+,45-,46-/m0/s1.
What are the key properties of benzyl (2S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate?
benzyl (2S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 848.94 g/mol, XLogP of 7.76, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 67989651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).