(2R)-2-(diethylamino)-1-[(2S)-2-[7-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4,4-difluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone;methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3S)-3-methoxy-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

C136H158F4N24O16 — CID 158537105

IUPAC(2R)-2-(diethylamino)-1-[(2S)-2-[7-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4,4-difluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone;methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3S)-3-methoxy-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
SMILESCCN(CC)[C@@H](C(=O)N1CC(F)(F)C[C@H]1c1ncc(-c2ccc(-c3ccc4c(c3)CCc3[nH]c([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N(CC)CC)nc3-4)cc2)[nH]1)c1ccccc1.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4c(c3)CCc3[nH]c([C@@H]5CC(F)(F)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)nc3-4)cc2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4c(ccc5[nH]c([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)nc54)c3)cc2)[nH]1)[C@H](C)OC
InChIInChI=1S/C52H58F2N8O2.C42H50F2N8O6.C42H50N8O8/c1-5-59(6-2)46(36-16-11-9-12-17-36)50(63)61-29-15-20-43(61)49-56-41-28-26-39-30-38(25-27-40(39)45(41)58-49)34-21-23-35(24-22-34)42-32-55-48(57-42)44-31-52(53,54)33-62(44)51(64)47(60(7-3)8-4)37-18-13-10-14-19-37;1-22(2)33(49-40(55)57-5)38(53)51-17-7-8-31(51)36-45-20-30(47-36)25-11-9-24(10-12-25)26-13-15-28-27(18-26)14-16-29-35(28)48-37(46-29)32-19-42(43,44)21-52(32)39(54)34(23(3)4)50-41(56)58-6;1-23(55-3)34(47-41(53)57-5)39(51)49-19-7-9-32(49)37-43-22-31(45-37)26-13-11-25(12-14-26)27-15-17-29-28(21-27)16-18-30-36(29)46-38(44-30)33-10-8-20-50(33)40(52)35(24(2)56-4)48-42(54)58-6/h9-14,16-19,21-25,27,30,32,43-44,46-47H,5-8,15,20,26,28-29,31,33H2,1-4H3,(H,55,57)(H,56,58);9-13,15,18,20,22-23,31-34H,7-8,14,16-17,19,21H2,1-6H3,(H,45,47)(H,46,48)(H,49,55)(H,50,56);11-18,21-24,32-35H,7-10,19-20H2,1-6H3,(H,43,45)(H,44,46)(H,47,53)(H,48,54)/t43-,44-,46+,47+;31-,32-,33-,34-;23-,24+,32-,33-,34-,35-/m000/s1
InChIKeyHOBOEYSIXDTYFP-GPZJOOJASA-N
MW2460.90 g/mol
LogP22.16
Rot. Bonds36

About (2R)-2-(diethylamino)-1-[(2S)-2-[7-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4,4-difluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone;methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3S)-3-methoxy-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

(2R)-2-(diethylamino)-1-[(2S)-2-[7-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4,4-difluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone;methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3S)-3-methoxy-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 158537105) has the molecular formula C136H158F4N24O16 and a molecular weight of 2460.90 g/mol. Its IUPAC name is (2R)-2-(diethylamino)-1-[(2S)-2-[7-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4,4-difluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone;methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3S)-3-methoxy-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Name(2R)-2-(diethylamino)-1-[(2S)-2-[7-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4,4-difluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone;methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3S)-3-methoxy-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
PubChem CID158537105
Molecular FormulaC136H158F4N24O16
Molecular Weight2460.90 g/mol
Exact Mass2459.22
IUPAC Name(2R)-2-(diethylamino)-1-[(2S)-2-[7-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4,4-difluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone;methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3S)-3-methoxy-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
SMILESCCN(CC)[C@@H](C(=O)N1CC(F)(F)C[C@H]1c1ncc(-c2ccc(-c3ccc4c(c3)CCc3[nH]c([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N(CC)CC)nc3-4)cc2)[nH]1)c1ccccc1.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4c(c3)CCc3[nH]c([C@@H]5CC(F)(F)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)nc3-4)cc2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4c(ccc5[nH]c([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)nc54)c3)cc2)[nH]1)[C@H](C)OC
InChIInChI=1S/C52H58F2N8O2.C42H50F2N8O6.C42H50N8O8/c1-5-59(6-2)46(36-16-11-9-12-17-36)50(63)61-29-15-20-43(61)49-56-41-28-26-39-30-38(25-27-40(39)45(41)58-49)34-21-23-35(24-22-34)42-32-55-48(57-42)44-31-52(53,54)33-62(44)51(64)47(60(7-3)8-4)37-18-13-10-14-19-37;1-22(2)33(49-40(55)57-5)38(53)51-17-7-8-31(51)36-45-20-30(47-36)25-11-9-24(10-12-25)26-13-15-28-27(18-26)14-16-29-35(28)48-37(46-29)32-19-42(43,44)21-52(32)39(54)34(23(3)4)50-41(56)58-6;1-23(55-3)34(47-41(53)57-5)39(51)49-19-7-9-32(49)37-43-22-31(45-37)26-13-11-25(12-14-26)27-15-17-29-28(21-27)16-18-30-36(29)46-38(44-30)33-10-8-20-50(33)40(52)35(24(2)56-4)48-42(54)58-6/h9-14,16-19,21-25,27,30,32,43-44,46-47H,5-8,15,20,26,28-29,31,33H2,1-4H3,(H,55,57)(H,56,58);9-13,15,18,20,22-23,31-34H,7-8,14,16-17,19,21H2,1-6H3,(H,45,47)(H,46,48)(H,49,55)(H,50,56);11-18,21-24,32-35H,7-10,19-20H2,1-6H3,(H,43,45)(H,44,46)(H,47,53)(H,48,54)/t43-,44-,46+,47+;31-,32-,33-,34-;23-,24+,32-,33-,34-,35-/m000/s1
InChIKeyHOBOEYSIXDTYFP-GPZJOOJASA-N
XLogP22.16
TPSA472.20 Ų
H-Bond Donors10
H-Bond Acceptors24
Rotatable Bonds36
Heavy Atoms180
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002460.90
LogP ≤ 522.16
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze (2R)-2-(diethylamino)-1-[(2S)-2-[7-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4,4-difluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone;methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3S)-3-methoxy-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(diethylamino)-1-[(2S)-2-[7-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4,4-difluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone;methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3S)-3-methoxy-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
The IUPAC name of (2R)-2-(diethylamino)-1-[(2S)-2-[7-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4,4-difluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone;methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3S)-3-methoxy-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 158537105) is (2R)-2-(diethylamino)-1-[(2S)-2-[7-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4,4-difluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone;methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3S)-3-methoxy-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for (2R)-2-(diethylamino)-1-[(2S)-2-[7-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4,4-difluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone;methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3S)-3-methoxy-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for (2R)-2-(diethylamino)-1-[(2S)-2-[7-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4,4-difluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone;methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3S)-3-methoxy-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is CCN(CC)[C@@H](C(=O)N1CC(F)(F)C[C@H]1c1ncc(-c2ccc(-c3ccc4c(c3)CCc3[nH]c([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N(CC)CC)nc3-4)cc2)[nH]1)c1ccccc1.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4c(c3)CCc3[nH]c([C@@H]5CC(F)(F)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)nc3-4)cc2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4c(ccc5[nH]c([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)nc54)c3)cc2)[nH]1)[C@H](C)OC.
What is the InChIKey of (2R)-2-(diethylamino)-1-[(2S)-2-[7-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4,4-difluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone;methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3S)-3-methoxy-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
The InChIKey is HOBOEYSIXDTYFP-GPZJOOJASA-N. The full InChI is InChI=1S/C52H58F2N8O2.C42H50F2N8O6.C42H50N8O8/c1-5-59(6-2)46(36-16-11-9-12-17-36)50(63)61-29-15-20-43(61)49-56-41-28-26-39-30-38(25-27-40(39)45(41)58-49)34-21-23-35(24-22-34)42-32-55-48(57-42)44-31-52(53,54)33-62(44)51(64)47(60(7-3)8-4)37-18-13-10-14-19-37;1-22(2)33(49-40(55)57-5)38(53)51-17-7-8-31(51)36-45-20-30(47-36)25-11-9-24(10-12-25)26-13-15-28-27(18-26)14-16-29-35(28)48-37(46-29)32-19-42(43,44)21-52(32)39(54)34(23(3)4)50-41(56)58-6;1-23(55-3)34(47-41(53)57-5)39(51)49-19-7-9-32(49)37-43-22-31(45-37)26-13-11-25(12-14-26)27-15-17-29-28(21-27)16-18-30-36(29)46-38(44-30)33-10-8-20-50(33)40(52)35(24(2)56-4)48-42(54)58-6/h9-14,16-19,21-25,27,30,32,43-44,46-47H,5-8,15,20,26,28-29,31,33H2,1-4H3,(H,55,57)(H,56,58);9-13,15,18,20,22-23,31-34H,7-8,14,16-17,19,21H2,1-6H3,(H,45,47)(H,46,48)(H,49,55)(H,50,56);11-18,21-24,32-35H,7-10,19-20H2,1-6H3,(H,43,45)(H,44,46)(H,47,53)(H,48,54)/t43-,44-,46+,47+;31-,32-,33-,34-;23-,24+,32-,33-,34-,35-/m000/s1.
What are the key properties of (2R)-2-(diethylamino)-1-[(2S)-2-[7-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4,4-difluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone;methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3S)-3-methoxy-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
(2R)-2-(diethylamino)-1-[(2S)-2-[7-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4,4-difluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone;methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3S)-3-methoxy-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 2460.90 g/mol, XLogP of 22.16, 36 rotatable bonds, 10 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(diethylamino)-1-[(2S)-2-[7-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4,4-difluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone;methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3S)-3-methoxy-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 158537105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).