About tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[1-[2-[2-[2-[3-[3-[2-[3-[2-[3-[3-[2-[2-[[2-[3-[4-[(2S)-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]-2,2-bis[2-[3-[3-[2-[2-[[2-[3-[4-[(2S)-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxymethyl]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]propanoate
tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[1-[2-[2-[2-[3-[3-[2-[3-[2-[3-[3-[2-[2-[[2-[3-[4-[(2S)-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]-2,2-bis[2-[3-[3-[2-[2-[[2-[3-[4-[(2S)-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxymethyl]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]propanoate (PubChem CID 58011166) has the molecular formula C161H232N28O40S4
and a molecular weight of 3328.05 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[1-[2-[2-[2-[3-[3-[2-[3-[2-[3-[3-[2-[2-[[2-[3-[4-[(2S)-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]-2,2-bis[2-[3-[3-[2-[2-[[2-[3-[4-[(2S)-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxymethyl]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]propanoate.
Frequently Asked Questions
What is the IUPAC name of tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[1-[2-[2-[2-[3-[3-[2-[3-[2-[3-[3-[2-[2-[[2-[3-[4-[(2S)-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]-2,2-bis[2-[3-[3-[2-[2-[[2-[3-[4-[(2S)-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxymethyl]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]propanoate?
The IUPAC name of tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[1-[2-[2-[2-[3-[3-[2-[3-[2-[3-[3-[2-[2-[[2-[3-[4-[(2S)-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]-2,2-bis[2-[3-[3-[2-[2-[[2-[3-[4-[(2S)-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxymethyl]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]propanoate (CID 58011166) is tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[1-[2-[2-[2-[3-[3-[2-[3-[2-[3-[3-[2-[2-[[2-[3-[4-[(2S)-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]-2,2-bis[2-[3-[3-[2-[2-[[2-[3-[4-[(2S)-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxymethyl]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[1-[2-[2-[2-[3-[3-[2-[3-[2-[3-[3-[2-[2-[[2-[3-[4-[(2S)-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]-2,2-bis[2-[3-[3-[2-[2-[[2-[3-[4-[(2S)-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxymethyl]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]propanoate?
The canonical SMILES for tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[1-[2-[2-[2-[3-[3-[2-[3-[2-[3-[3-[2-[2-[[2-[3-[4-[(2S)-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]-2,2-bis[2-[3-[3-[2-[2-[[2-[3-[4-[(2S)-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxymethyl]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]propanoate is CC(C)(C)OC(=O)[C@H](Cc1ccc(-n2c(=O)n(CC(=O)NCCOCCOCCC(=O)NCCCOCCOCC(COCCOCCCNC(=O)CCOCCOCCNC(=O)Cn3c(=O)n(-c4ccc(C[C@H](NC(=O)[C@H]5NCSC5(C)C)C(=O)OC(C)(C)C)cc4)c4ncccc43)(COCCOCCCNC(=O)CCOCCOCCNC(=O)Cn3c(=O)n(-c4ccc(C[C@H](NC(=O)[C@H]5NCSC5(C)C)C(=O)OC(C)(C)C)cc4)c4ncccc43)COCCOCCCNC(=O)CCOCCOCCNC(=O)Cn3c(=O)n(-c4ccc(C[C@H](NC(=O)[C@H]5NCSC5(C)C)C(=O)OC(C)(C)C)cc4)c4ncccc43)c3cccnc32)cc1)NC(=O)[C@H]1NCSC1(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[1-[2-[2-[2-[3-[3-[2-[3-[2-[3-[3-[2-[2-[[2-[3-[4-[(2S)-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]-2,2-bis[2-[3-[3-[2-[2-[[2-[3-[4-[(2S)-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxymethyl]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]propanoate?
The InChIKey is WOFKWGCTQQSMNO-JRFOOJAHSA-N. The full InChI is InChI=1S/C161H232N28O40S4/c1-153(2,3)226-145(202)117(178-141(198)133-157(13,14)230-105-174-133)93-109-33-41-113(42-34-109)186-137-121(29-21-53-170-137)182(149(186)206)97-129(194)166-61-73-218-81-77-214-69-49-125(190)162-57-25-65-210-85-89-222-101-161(102-223-90-86-211-66-26-58-163-126(191)50-70-215-78-82-219-74-62-167-130(195)98-183-122-30-22-54-171-138(122)187(150(183)207)114-43-35-110(36-44-114)94-118(146(203)227-154(4,5)6)179-142(199)134-158(15,16)231-106-175-134,103-224-91-87-212-67-27-59-164-127(192)51-71-216-79-83-220-75-63-168-131(196)99-184-123-31-23-55-172-139(123)188(151(184)208)115-45-37-111(38-46-115)95-119(147(204)228-155(7,8)9)180-143(200)135-159(17,18)232-107-176-135)104-225-92-88-213-68-28-60-165-128(193)52-72-217-80-84-221-76-64-169-132(197)100-185-124-32-24-56-173-140(124)189(152(185)209)116-47-39-112(40-48-116)96-120(148(205)229-156(10,11)12)181-144(201)136-160(19,20)233-108-177-136/h21-24,29-48,53-56,117-120,133-136,174-177H,25-28,49-52,57-108H2,1-20H3,(H,162,190)(H,163,191)(H,164,192)(H,165,193)(H,166,194)(H,167,195)(H,168,196)(H,169,197)(H,178,198)(H,179,199)(H,180,200)(H,181,201)/t117-,118-,119-,120-,133+,134+,135+,136+/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[1-[2-[2-[2-[3-[3-[2-[3-[2-[3-[3-[2-[2-[[2-[3-[4-[(2S)-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]-2,2-bis[2-[3-[3-[2-[2-[[2-[3-[4-[(2S)-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxymethyl]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]propanoate?
tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[1-[2-[2-[2-[3-[3-[2-[3-[2-[3-[3-[2-[2-[[2-[3-[4-[(2S)-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]-2,2-bis[2-[3-[3-[2-[2-[[2-[3-[4-[(2S)-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxymethyl]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]propanoate has a molecular weight of 3328.05 g/mol, XLogP of 6.33, 104 rotatable bonds, 16 hydrogen bond donors, and 60 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[1-[2-[2-[2-[3-[3-[2-[3-[2-[3-[3-[2-[2-[[2-[3-[4-[(2S)-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]-2,2-bis[2-[3-[3-[2-[2-[[2-[3-[4-[(2S)-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxymethyl]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]propanoate is sourced from PubChem (CID 58011166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).