2-[1-[(2S)-2-(dimethylsulfamoylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-5-[4-[4-[2-[(2S)-1-[(2S)-2-(dimethylsulfamoylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole

C40H56N10O6S2 — CID 59669128

IUPAC2-[1-[(2S)-2-(dimethylsulfamoylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-5-[4-[4-[2-[(2S)-1-[(2S)-2-(dimethylsulfamoylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole
SMILESCC(C)[C@H](NS(=O)(=O)N(C)C)C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NS(=O)(=O)N(C)C)C(C)C)[nH]4)cc3)cc2)[nH]1
InChIInChI=1S/C40H56N10O6S2/c1-25(2)35(45-57(53,54)47(5)6)39(51)49-21-9-11-33(49)37-41-23-31(43-37)29-17-13-27(14-18-29)28-15-19-30(20-16-28)32-24-42-38(44-32)34-12-10-22-50(34)40(52)36(26(3)4)46-58(55,56)48(7)8/h13-20,23-26,33-36,45-46H,9-12,21-22H2,1-8H3,(H,41,43)(H,42,44)/t33-,34?,35-,36-/m0/s1
InChIKeyYQMOLXGVCFJHIO-PRABGMNFSA-N
MW837.09 g/mol
LogP4.30
Rot. Bonds15

About 2-[1-[(2S)-2-(dimethylsulfamoylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-5-[4-[4-[2-[(2S)-1-[(2S)-2-(dimethylsulfamoylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole

2-[1-[(2S)-2-(dimethylsulfamoylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-5-[4-[4-[2-[(2S)-1-[(2S)-2-(dimethylsulfamoylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole (PubChem CID 59669128) has the molecular formula C40H56N10O6S2 and a molecular weight of 837.09 g/mol. Its IUPAC name is 2-[1-[(2S)-2-(dimethylsulfamoylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-5-[4-[4-[2-[(2S)-1-[(2S)-2-(dimethylsulfamoylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole.

Molecular Properties

Compound Name2-[1-[(2S)-2-(dimethylsulfamoylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-5-[4-[4-[2-[(2S)-1-[(2S)-2-(dimethylsulfamoylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole
PubChem CID59669128
Molecular FormulaC40H56N10O6S2
Molecular Weight837.09 g/mol
Exact Mass836.38
IUPAC Name2-[1-[(2S)-2-(dimethylsulfamoylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-5-[4-[4-[2-[(2S)-1-[(2S)-2-(dimethylsulfamoylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole
SMILESCC(C)[C@H](NS(=O)(=O)N(C)C)C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NS(=O)(=O)N(C)C)C(C)C)[nH]4)cc3)cc2)[nH]1
InChIInChI=1S/C40H56N10O6S2/c1-25(2)35(45-57(53,54)47(5)6)39(51)49-21-9-11-33(49)37-41-23-31(43-37)29-17-13-27(14-18-29)28-15-19-30(20-16-28)32-24-42-38(44-32)34-12-10-22-50(34)40(52)36(26(3)4)46-58(55,56)48(7)8/h13-20,23-26,33-36,45-46H,9-12,21-22H2,1-8H3,(H,41,43)(H,42,44)/t33-,34?,35-,36-/m0/s1
InChIKeyYQMOLXGVCFJHIO-PRABGMNFSA-N
XLogP4.30
TPSA196.80 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500837.09
LogP ≤ 54.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[1-[(2S)-2-(dimethylsulfamoylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-5-[4-[4-[2-[(2S)-1-[(2S)-2-(dimethylsulfamoylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole with MolForge

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Related Compounds

N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(dimethylsulfamoylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propane-2-sulfonamide
CID 67146073
methyl N-[1-[2-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 130370614
methyl N-[(2S)-1-[(2R)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 59669121
methyl N-[1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;dihydrochloride
CID 73265470
N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[1-[(2S)-2-(methanesulfonamido)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanesulfonamide
CID 58490547
propan-2-yl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 59668935
(2S)-2-amino-3-methyl-1-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(methylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one
CID 122496255
(2S,3S)-3-methyl-2-(methylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S,3S)-3-methyl-2-(methylamino)pentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-1-one
CID 118928224
(2S)-3-methyl-2-(methylamino)-1-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(methylamino)pentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-1-one
CID 67147145
methyl N-[[2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-propan-2-ylamino]carbamate
CID 59611470
trideuteriomethyl N-[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 169436989
methyl N-[1-[(2S)-2-[5-[4-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 163436385

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2S)-2-(dimethylsulfamoylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-5-[4-[4-[2-[(2S)-1-[(2S)-2-(dimethylsulfamoylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole?
The IUPAC name of 2-[1-[(2S)-2-(dimethylsulfamoylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-5-[4-[4-[2-[(2S)-1-[(2S)-2-(dimethylsulfamoylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole (CID 59669128) is 2-[1-[(2S)-2-(dimethylsulfamoylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-5-[4-[4-[2-[(2S)-1-[(2S)-2-(dimethylsulfamoylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole.
What is the SMILES notation for 2-[1-[(2S)-2-(dimethylsulfamoylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-5-[4-[4-[2-[(2S)-1-[(2S)-2-(dimethylsulfamoylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole?
The canonical SMILES for 2-[1-[(2S)-2-(dimethylsulfamoylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-5-[4-[4-[2-[(2S)-1-[(2S)-2-(dimethylsulfamoylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole is CC(C)[C@H](NS(=O)(=O)N(C)C)C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NS(=O)(=O)N(C)C)C(C)C)[nH]4)cc3)cc2)[nH]1.
What is the InChIKey of 2-[1-[(2S)-2-(dimethylsulfamoylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-5-[4-[4-[2-[(2S)-1-[(2S)-2-(dimethylsulfamoylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole?
The InChIKey is YQMOLXGVCFJHIO-PRABGMNFSA-N. The full InChI is InChI=1S/C40H56N10O6S2/c1-25(2)35(45-57(53,54)47(5)6)39(51)49-21-9-11-33(49)37-41-23-31(43-37)29-17-13-27(14-18-29)28-15-19-30(20-16-28)32-24-42-38(44-32)34-12-10-22-50(34)40(52)36(26(3)4)46-58(55,56)48(7)8/h13-20,23-26,33-36,45-46H,9-12,21-22H2,1-8H3,(H,41,43)(H,42,44)/t33-,34?,35-,36-/m0/s1.
What are the key properties of 2-[1-[(2S)-2-(dimethylsulfamoylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-5-[4-[4-[2-[(2S)-1-[(2S)-2-(dimethylsulfamoylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole?
2-[1-[(2S)-2-(dimethylsulfamoylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-5-[4-[4-[2-[(2S)-1-[(2S)-2-(dimethylsulfamoylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole has a molecular weight of 837.09 g/mol, XLogP of 4.30, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2S)-2-(dimethylsulfamoylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-5-[4-[4-[2-[(2S)-1-[(2S)-2-(dimethylsulfamoylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole is sourced from PubChem (CID 59669128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).