[(3R)-1-[(2S)-1-hydroxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-5-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

C55H70FN9O8 — CID 144971103

IUPAC[(3R)-1-[(2S)-1-hydroxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-5-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(O)N1C[C@H](OC(=O)N2Cc3cccc(F)c3C2)CC1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[nH]4)cc3)cc2)[nH]1
InChIInChI=1S/C55H70FN9O8/c1-31(2)45(61-51(68)72-54(5,6)7)49(66)64-24-12-15-43(64)47-57-26-41(59-47)35-20-16-33(17-21-35)34-18-22-36(23-19-34)42-27-58-48(60-42)44-25-38(71-53(70)63-28-37-13-11-14-40(56)39(37)30-63)29-65(44)50(67)46(32(3)4)62-52(69)73-55(8,9)10/h11,13-14,16-23,26-27,31-32,38,43-46,50,67H,12,15,24-25,28-30H2,1-10H3,(H,57,59)(H,58,60)(H,61,68)(H,62,69)/t38-,43+,44?,45+,46+,50?/m1/s1
InChIKeyHVPIWKNGZNBDFP-WGHXCQTASA-N
MW1004.22 g/mol
LogP9.62
Rot. Bonds13

About [(3R)-1-[(2S)-1-hydroxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-5-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

[(3R)-1-[(2S)-1-hydroxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-5-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (PubChem CID 144971103) has the molecular formula C55H70FN9O8 and a molecular weight of 1004.22 g/mol. Its IUPAC name is [(3R)-1-[(2S)-1-hydroxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-5-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Name[(3R)-1-[(2S)-1-hydroxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-5-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
PubChem CID144971103
Molecular FormulaC55H70FN9O8
Molecular Weight1004.22 g/mol
Exact Mass1003.53
IUPAC Name[(3R)-1-[(2S)-1-hydroxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-5-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(O)N1C[C@H](OC(=O)N2Cc3cccc(F)c3C2)CC1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[nH]4)cc3)cc2)[nH]1
InChIInChI=1S/C55H70FN9O8/c1-31(2)45(61-51(68)72-54(5,6)7)49(66)64-24-12-15-43(64)47-57-26-41(59-47)35-20-16-33(17-21-35)34-18-22-36(23-19-34)42-27-58-48(60-42)44-25-38(71-53(70)63-28-37-13-11-14-40(56)39(37)30-63)29-65(44)50(67)46(32(3)4)62-52(69)73-55(8,9)10/h11,13-14,16-23,26-27,31-32,38,43-46,50,67H,12,15,24-25,28-30H2,1-10H3,(H,57,59)(H,58,60)(H,61,68)(H,62,69)/t38-,43+,44?,45+,46+,50?/m1/s1
InChIKeyHVPIWKNGZNBDFP-WGHXCQTASA-N
XLogP9.62
TPSA207.34 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001004.22
LogP ≤ 59.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(3R)-1-[(2S)-1-hydroxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-5-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate with MolForge

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Related Compounds

Daclatasvir
CID 25154714
Gsk-2336805
CID 57339460
Daclatasvir Dihydrochloride
CID 25154713
methyl N-[(1S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 46937954
methyl N-[(1S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 46938006
methyl N-[(2S)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]anthracen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 49765036
((S)-1-[(S)-2-[5-(4'-{2-[(S)-1-((S)-2-methoxycarbonylamino-3-methyl-butyryl)-pyrrolidin-2-yl]-3H-benzoimidazol-5-yl]-biphenyl-4-yl)-1H-imidazol-2-yl]-pyrrolidine-1-carbonyl}-2-methyl-propyl)-carbamic acid methyl ester
CID 49868881
methyl N-[(2S)-1-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 49869425
methyl N-[(1S)-1-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9H-fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 49870286
methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 50938544
((S)-1-{(2S,4S)-2-[5-(4'-{2-[(2S,4S)-1-((S)-2-methoxycarbonylamino-3-methyl-butyryl)-4-methyl-pyrrolidin-2-yl]-1H-imidazol-4-yl}-biphenyl-4-yl)-1H-benzoimidazol-2-yl]-4-methyl-pyrrolidine-1-carbonyl}-2-methyl-propyl)-carbamic acid methyl ester
CID 53389570
methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenyl-acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenyl-ethyl]carbamate
CID 57339451

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[(2S)-1-hydroxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-5-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of [(3R)-1-[(2S)-1-hydroxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-5-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (CID 144971103) is [(3R)-1-[(2S)-1-hydroxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-5-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for [(3R)-1-[(2S)-1-hydroxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-5-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for [(3R)-1-[(2S)-1-hydroxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-5-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is CC(C)[C@H](NC(=O)OC(C)(C)C)C(O)N1C[C@H](OC(=O)N2Cc3cccc(F)c3C2)CC1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[nH]4)cc3)cc2)[nH]1.
What is the InChIKey of [(3R)-1-[(2S)-1-hydroxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-5-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is HVPIWKNGZNBDFP-WGHXCQTASA-N. The full InChI is InChI=1S/C55H70FN9O8/c1-31(2)45(61-51(68)72-54(5,6)7)49(66)64-24-12-15-43(64)47-57-26-41(59-47)35-20-16-33(17-21-35)34-18-22-36(23-19-34)42-27-58-48(60-42)44-25-38(71-53(70)63-28-37-13-11-14-40(56)39(37)30-63)29-65(44)50(67)46(32(3)4)62-52(69)73-55(8,9)10/h11,13-14,16-23,26-27,31-32,38,43-46,50,67H,12,15,24-25,28-30H2,1-10H3,(H,57,59)(H,58,60)(H,61,68)(H,62,69)/t38-,43+,44?,45+,46+,50?/m1/s1.
What are the key properties of [(3R)-1-[(2S)-1-hydroxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-5-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?
[(3R)-1-[(2S)-1-hydroxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-5-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 1004.22 g/mol, XLogP of 9.62, 13 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[(2S)-1-hydroxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-5-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 144971103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).