benzyl (8S)-8-[5-[9,9-difluoro-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxylate

C47H45F2N5O6 — CID 158539181

IUPACbenzyl (8S)-8-[5-[9,9-difluoro-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5c(c4)CC([C@@H]4CC6(CN4C(=O)OCc4ccccc4)OCCO6)=N5)ccc2-3)[nH]1
InChIInChI=1S/C47H45F2N5O6/c1-45(2,3)60-44(56)53-17-7-10-40(53)42-50-25-39(52-42)31-12-15-34-33-14-11-30(21-35(33)47(48,49)36(34)22-31)29-13-16-37-32(20-29)23-38(51-37)41-24-46(58-18-19-59-46)27-54(41)43(55)57-26-28-8-5-4-6-9-28/h4-6,8-9,11-16,20-22,25,40-41H,7,10,17-19,23-24,26-27H2,1-3H3,(H,50,52)/t40-,41-/m0/s1
InChIKeyWHQVREJKASIBRL-YATWDLPUSA-N
MW813.90 g/mol
LogP9.72
Rot. Bonds6

About benzyl (8S)-8-[5-[9,9-difluoro-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxylate

benzyl (8S)-8-[5-[9,9-difluoro-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxylate (PubChem CID 158539181) has the molecular formula C47H45F2N5O6 and a molecular weight of 813.90 g/mol. Its IUPAC name is benzyl (8S)-8-[5-[9,9-difluoro-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxylate.

Molecular Properties

Compound Namebenzyl (8S)-8-[5-[9,9-difluoro-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxylate
PubChem CID158539181
Molecular FormulaC47H45F2N5O6
Molecular Weight813.90 g/mol
Exact Mass813.33
IUPAC Namebenzyl (8S)-8-[5-[9,9-difluoro-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5c(c4)CC([C@@H]4CC6(CN4C(=O)OCc4ccccc4)OCCO6)=N5)ccc2-3)[nH]1
InChIInChI=1S/C47H45F2N5O6/c1-45(2,3)60-44(56)53-17-7-10-40(53)42-50-25-39(52-42)31-12-15-34-33-14-11-30(21-35(33)47(48,49)36(34)22-31)29-13-16-37-32(20-29)23-38(51-37)41-24-46(58-18-19-59-46)27-54(41)43(55)57-26-28-8-5-4-6-9-28/h4-6,8-9,11-16,20-22,25,40-41H,7,10,17-19,23-24,26-27H2,1-3H3,(H,50,52)/t40-,41-/m0/s1
InChIKeyWHQVREJKASIBRL-YATWDLPUSA-N
XLogP9.72
TPSA118.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.90
LogP ≤ 59.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze benzyl (8S)-8-[5-[9,9-difluoro-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxylate with MolForge

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Related Compounds

tert-butyl (2S)-2-[5-[8-(2-cyclopentyl-1H-imidazol-5-yl)-6H-benzo[c]chromen-3-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate
CID 157355520
benzyl (1R,4S)-3-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 157326075
tert-butyl (2S)-2-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]azocane-1-carboxylate
CID 162592787
methyl N-[(1R)-2-[(2S)-2-[5-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 158722029
(2S)-2-[5-[4-[2-tert-butyl-4-[2-[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid
CID 90893083
4,4-difluoro-2-[5-[4-[6-[2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid
CID 129094825
tert-butyl (6S)-6-[4-[9,9,10,10-tetrafluoro-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-indol-5-yl]phenanthren-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate
CID 160502390
tert-butyl 2-[5-(4-phenylphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 66780708
methyl N-[(1S)-2-[(2S)-2-[5-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 157312522
6-[5-[4-[6-[2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylic acid
CID 151845750
tert-butyl (2S)-2-[5-[6-methyl-3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzazepin-9-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 59610593
tert-butyl (2S)-2-[5-[4-[3-(2-oxo-2-phenylmethoxyethyl)cyclobutyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 58449646

Frequently Asked Questions

What is the IUPAC name of benzyl (8S)-8-[5-[9,9-difluoro-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxylate?
The IUPAC name of benzyl (8S)-8-[5-[9,9-difluoro-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxylate (CID 158539181) is benzyl (8S)-8-[5-[9,9-difluoro-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxylate.
What is the SMILES notation for benzyl (8S)-8-[5-[9,9-difluoro-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxylate?
The canonical SMILES for benzyl (8S)-8-[5-[9,9-difluoro-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5c(c4)CC([C@@H]4CC6(CN4C(=O)OCc4ccccc4)OCCO6)=N5)ccc2-3)[nH]1.
What is the InChIKey of benzyl (8S)-8-[5-[9,9-difluoro-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxylate?
The InChIKey is WHQVREJKASIBRL-YATWDLPUSA-N. The full InChI is InChI=1S/C47H45F2N5O6/c1-45(2,3)60-44(56)53-17-7-10-40(53)42-50-25-39(52-42)31-12-15-34-33-14-11-30(21-35(33)47(48,49)36(34)22-31)29-13-16-37-32(20-29)23-38(51-37)41-24-46(58-18-19-59-46)27-54(41)43(55)57-26-28-8-5-4-6-9-28/h4-6,8-9,11-16,20-22,25,40-41H,7,10,17-19,23-24,26-27H2,1-3H3,(H,50,52)/t40-,41-/m0/s1.
What are the key properties of benzyl (8S)-8-[5-[9,9-difluoro-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxylate?
benzyl (8S)-8-[5-[9,9-difluoro-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxylate has a molecular weight of 813.90 g/mol, XLogP of 9.72, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (8S)-8-[5-[9,9-difluoro-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxylate is sourced from PubChem (CID 158539181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).