[(2S)-2-[5-[4-[(1S,22S)-24-(2-fluorobenzoyl)-12,21-dioxa-3,24,26-triazatetracyclo[20.2.1.12,5.06,11]hexacosa-2,4,6(11),7,9-pentaen-9-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-(2-fluorophenyl)methanone

C48H48F2N6O4 — CID 71555344

IUPAC[(2S)-2-[5-[4-[(1S,22S)-24-(2-fluorobenzoyl)-12,21-dioxa-3,24,26-triazatetracyclo[20.2.1.12,5.06,11]hexacosa-2,4,6(11),7,9-pentaen-9-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-(2-fluorophenyl)methanone
SMILESO=C(c1ccccc1F)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4c(c3)OCCCCCCCCO[C@H]3C[C@@H](c5ncc-4[nH]5)N(C(=O)c4ccccc4F)C3)cc2)[nH]1
InChIInChI=1S/C48H48F2N6O4/c49-38-14-7-5-12-35(38)47(57)55-23-11-16-42(55)45-51-28-40(53-45)32-19-17-31(18-20-32)33-21-22-37-41-29-52-46(54-41)43-27-34(30-56(43)48(58)36-13-6-8-15-39(36)50)59-24-9-3-1-2-4-10-25-60-44(37)26-33/h5-8,12-15,17-22,26,28-29,34,42-43H,1-4,9-11,16,23-25,27,30H2,(H,51,53)(H,52,54)/t34-,42-,43-/m0/s1
InChIKeySDPRSJFWEJQVGH-SWFRMBRISA-N
MW810.95 g/mol
LogP10.09
Rot. Bonds5

About [(2S)-2-[5-[4-[(1S,22S)-24-(2-fluorobenzoyl)-12,21-dioxa-3,24,26-triazatetracyclo[20.2.1.12,5.06,11]hexacosa-2,4,6(11),7,9-pentaen-9-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-(2-fluorophenyl)methanone

[(2S)-2-[5-[4-[(1S,22S)-24-(2-fluorobenzoyl)-12,21-dioxa-3,24,26-triazatetracyclo[20.2.1.12,5.06,11]hexacosa-2,4,6(11),7,9-pentaen-9-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-(2-fluorophenyl)methanone (PubChem CID 71555344) has the molecular formula C48H48F2N6O4 and a molecular weight of 810.95 g/mol. Its IUPAC name is [(2S)-2-[5-[4-[(1S,22S)-24-(2-fluorobenzoyl)-12,21-dioxa-3,24,26-triazatetracyclo[20.2.1.12,5.06,11]hexacosa-2,4,6(11),7,9-pentaen-9-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-(2-fluorophenyl)methanone.

Molecular Properties

Compound Name[(2S)-2-[5-[4-[(1S,22S)-24-(2-fluorobenzoyl)-12,21-dioxa-3,24,26-triazatetracyclo[20.2.1.12,5.06,11]hexacosa-2,4,6(11),7,9-pentaen-9-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-(2-fluorophenyl)methanone
PubChem CID71555344
Molecular FormulaC48H48F2N6O4
Molecular Weight810.95 g/mol
Exact Mass810.37
IUPAC Name[(2S)-2-[5-[4-[(1S,22S)-24-(2-fluorobenzoyl)-12,21-dioxa-3,24,26-triazatetracyclo[20.2.1.12,5.06,11]hexacosa-2,4,6(11),7,9-pentaen-9-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-(2-fluorophenyl)methanone
SMILESO=C(c1ccccc1F)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4c(c3)OCCCCCCCCO[C@H]3C[C@@H](c5ncc-4[nH]5)N(C(=O)c4ccccc4F)C3)cc2)[nH]1
InChIInChI=1S/C48H48F2N6O4/c49-38-14-7-5-12-35(38)47(57)55-23-11-16-42(55)45-51-28-40(53-45)32-19-17-31(18-20-32)33-21-22-37-41-29-52-46(54-41)43-27-34(30-56(43)48(58)36-13-6-8-15-39(36)50)59-24-9-3-1-2-4-10-25-60-44(37)26-33/h5-8,12-15,17-22,26,28-29,34,42-43H,1-4,9-11,16,23-25,27,30H2,(H,51,53)(H,52,54)/t34-,42-,43-/m0/s1
InChIKeySDPRSJFWEJQVGH-SWFRMBRISA-N
XLogP10.09
TPSA116.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.95
LogP ≤ 510.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2S)-2-[5-[4-[(1S,22S)-24-(2-fluorobenzoyl)-12,21-dioxa-3,24,26-triazatetracyclo[20.2.1.12,5.06,11]hexacosa-2,4,6(11),7,9-pentaen-9-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-(2-fluorophenyl)methanone with MolForge

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Related Compounds

methyl N-[(1S)-1-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzofuran-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 59610884
methyl N-[(1R)-2-[(2S)-2-[5-[13-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 67682300
methyl N-[(1R)-2-[(2S,5S)-2-[5-[13-[2-[(2S,5S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 67682714
methyl N-[(1R)-2-[(2S)-2-[5-[13-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 67682809
methyl N-[(1R)-2-[(2S,4S)-2-[5-[13-[2-[(2S,4S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 67683227
methyl N-[(1S)-1-[(2S)-2-[5-[2-fluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-oxo-xanthen-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 68066786
methyl N-[(2S)-1-[(2S)-2-[5-[16-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8,13-dioxatricyclo[12.4.0.02,7]octadeca-1(14),2(7),3,5,15,17-hexaen-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 71680196
methyl N-[(1R)-2-[(2S,4S)-2-[5-[13-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 89935381
methyl N-[(2S)-1-[(2S)-2-[5-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5-phenyl-5,11-dihydrochromeno[4,3-c]chromen-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 118183799
methyl N-[(2S)-1-[(2S)-2-[5-[5-cyclopropyl-2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,11-dihydrochromeno[4,3-c]chromen-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 118183838
methyl N-[(2S)-1-[(2S)-2-[5-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5-oxo-11H-chromeno[4,3-c]chromen-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 118183876
methyl N-[(2S)-1-[(2S)-2-[5-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,11-dihydrochromeno[4,3-c]chromen-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 118183947

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[5-[4-[(1S,22S)-24-(2-fluorobenzoyl)-12,21-dioxa-3,24,26-triazatetracyclo[20.2.1.12,5.06,11]hexacosa-2,4,6(11),7,9-pentaen-9-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-(2-fluorophenyl)methanone?
The IUPAC name of [(2S)-2-[5-[4-[(1S,22S)-24-(2-fluorobenzoyl)-12,21-dioxa-3,24,26-triazatetracyclo[20.2.1.12,5.06,11]hexacosa-2,4,6(11),7,9-pentaen-9-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-(2-fluorophenyl)methanone (CID 71555344) is [(2S)-2-[5-[4-[(1S,22S)-24-(2-fluorobenzoyl)-12,21-dioxa-3,24,26-triazatetracyclo[20.2.1.12,5.06,11]hexacosa-2,4,6(11),7,9-pentaen-9-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-(2-fluorophenyl)methanone.
What is the SMILES notation for [(2S)-2-[5-[4-[(1S,22S)-24-(2-fluorobenzoyl)-12,21-dioxa-3,24,26-triazatetracyclo[20.2.1.12,5.06,11]hexacosa-2,4,6(11),7,9-pentaen-9-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-(2-fluorophenyl)methanone?
The canonical SMILES for [(2S)-2-[5-[4-[(1S,22S)-24-(2-fluorobenzoyl)-12,21-dioxa-3,24,26-triazatetracyclo[20.2.1.12,5.06,11]hexacosa-2,4,6(11),7,9-pentaen-9-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-(2-fluorophenyl)methanone is O=C(c1ccccc1F)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4c(c3)OCCCCCCCCO[C@H]3C[C@@H](c5ncc-4[nH]5)N(C(=O)c4ccccc4F)C3)cc2)[nH]1.
What is the InChIKey of [(2S)-2-[5-[4-[(1S,22S)-24-(2-fluorobenzoyl)-12,21-dioxa-3,24,26-triazatetracyclo[20.2.1.12,5.06,11]hexacosa-2,4,6(11),7,9-pentaen-9-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-(2-fluorophenyl)methanone?
The InChIKey is SDPRSJFWEJQVGH-SWFRMBRISA-N. The full InChI is InChI=1S/C48H48F2N6O4/c49-38-14-7-5-12-35(38)47(57)55-23-11-16-42(55)45-51-28-40(53-45)32-19-17-31(18-20-32)33-21-22-37-41-29-52-46(54-41)43-27-34(30-56(43)48(58)36-13-6-8-15-39(36)50)59-24-9-3-1-2-4-10-25-60-44(37)26-33/h5-8,12-15,17-22,26,28-29,34,42-43H,1-4,9-11,16,23-25,27,30H2,(H,51,53)(H,52,54)/t34-,42-,43-/m0/s1.
What are the key properties of [(2S)-2-[5-[4-[(1S,22S)-24-(2-fluorobenzoyl)-12,21-dioxa-3,24,26-triazatetracyclo[20.2.1.12,5.06,11]hexacosa-2,4,6(11),7,9-pentaen-9-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-(2-fluorophenyl)methanone?
[(2S)-2-[5-[4-[(1S,22S)-24-(2-fluorobenzoyl)-12,21-dioxa-3,24,26-triazatetracyclo[20.2.1.12,5.06,11]hexacosa-2,4,6(11),7,9-pentaen-9-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-(2-fluorophenyl)methanone has a molecular weight of 810.95 g/mol, XLogP of 10.09, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[5-[4-[(1S,22S)-24-(2-fluorobenzoyl)-12,21-dioxa-3,24,26-triazatetracyclo[20.2.1.12,5.06,11]hexacosa-2,4,6(11),7,9-pentaen-9-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-(2-fluorophenyl)methanone is sourced from PubChem (CID 71555344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).