tert-butyl (2R)-2-[[4-[1-[2-[2-[2-[3-[3-[2-[2,2-bis[2-[3-[3-[2-[2-[[2-[3-[4-[(2S)-2-[(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]-3-[2-[3-[3-[2-[2-[[2-[3-[4-[(2R)-4-(5,5-dimethyl-1,3-thiazolidin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxobutyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-4-(5,5-dimethyl-1,3-thiazolidin-4-yl)-4-oxobutanoate

C163H234N26O40S4 — CID 58091019

IUPACtert-butyl (2R)-2-[[4-[1-[2-[2-[2-[3-[3-[2-[2,2-bis[2-[3-[3-[2-[2-[[2-[3-[4-[(2S)-2-[(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]-3-[2-[3-[3-[2-[2-[[2-[3-[4-[(2R)-4-(5,5-dimethyl-1,3-thiazolidin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxobutyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-4-(5,5-dimethyl-1,3-thiazolidin-4-yl)-4-oxobutanoate
SMILESCC(C)(C)OC(=O)[C@@H](CC(=O)C1NCSC1(C)C)Cc1ccc(-n2c(=O)n(CC(=O)NCCOCCOCCC(=O)NCCCOCCOCC(COCCOCCCNC(=O)CCOCCOCCNC(=O)Cn3c(=O)n(-c4ccc(C[C@H](CC(=O)C5NCSC5(C)C)C(=O)OC(C)(C)C)cc4)c4ncccc43)(COCCOCCCNC(=O)CCOCCOCCNC(=O)Cn3c(=O)n(-c4ccc(C[C@H](NC(=O)C5NCSC5(C)C)C(=O)OC(C)(C)C)cc4)c4ncccc43)COCCOCCCNC(=O)CCOCCOCCNC(=O)Cn3c(=O)n(-c4ccc(C[C@H](NC(=O)C5NCSC5(C)C)C(=O)OC(C)(C)C)cc4)c4ncccc43)c3cccnc32)cc1
InChIInChI=1S/C163H234N26O40S4/c1-155(2,3)226-147(202)115(97-127(190)137-159(13,14)230-107-176-137)93-111-33-41-117(42-34-111)186-141-123(29-21-53-172-141)182(151(186)206)99-133(196)168-61-73-218-81-77-214-69-49-129(192)164-57-25-65-210-85-89-222-103-163(104-223-90-86-211-66-26-58-165-130(193)50-70-215-78-82-219-74-62-169-134(197)100-183-124-30-22-54-173-142(124)187(152(183)207)118-43-35-112(36-44-118)94-116(148(203)227-156(4,5)6)98-128(191)138-160(15,16)231-108-177-138,105-224-91-87-212-67-27-59-166-131(194)51-71-216-79-83-220-75-63-170-135(198)101-184-125-31-23-55-174-143(125)188(153(184)208)119-45-37-113(38-46-119)95-121(149(204)228-157(7,8)9)180-145(200)139-161(17,18)232-109-178-139)106-225-92-88-213-68-28-60-167-132(195)52-72-217-80-84-221-76-64-171-136(199)102-185-126-32-24-56-175-144(126)189(154(185)209)120-47-39-114(40-48-120)96-122(150(205)229-158(10,11)12)181-146(201)140-162(19,20)233-110-179-140/h21-24,29-48,53-56,115-116,121-122,137-140,176-179H,25-28,49-52,57-110H2,1-20H3,(H,164,192)(H,165,193)(H,166,194)(H,167,195)(H,168,196)(H,169,197)(H,170,198)(H,171,199)(H,180,200)(H,181,201)/t115-,116-,121+,122+,137?,138?,139?,140?,163?/m1/s1
InChIKeyJDRDRPDIBCAFHK-ONCOYLJGSA-N
MW3326.07 g/mol
LogP8.51
Rot. Bonds106

About tert-butyl (2R)-2-[[4-[1-[2-[2-[2-[3-[3-[2-[2,2-bis[2-[3-[3-[2-[2-[[2-[3-[4-[(2S)-2-[(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]-3-[2-[3-[3-[2-[2-[[2-[3-[4-[(2R)-4-(5,5-dimethyl-1,3-thiazolidin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxobutyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-4-(5,5-dimethyl-1,3-thiazolidin-4-yl)-4-oxobutanoate

tert-butyl (2R)-2-[[4-[1-[2-[2-[2-[3-[3-[2-[2,2-bis[2-[3-[3-[2-[2-[[2-[3-[4-[(2S)-2-[(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]-3-[2-[3-[3-[2-[2-[[2-[3-[4-[(2R)-4-(5,5-dimethyl-1,3-thiazolidin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxobutyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-4-(5,5-dimethyl-1,3-thiazolidin-4-yl)-4-oxobutanoate (PubChem CID 58091019) has the molecular formula C163H234N26O40S4 and a molecular weight of 3326.07 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[4-[1-[2-[2-[2-[3-[3-[2-[2,2-bis[2-[3-[3-[2-[2-[[2-[3-[4-[(2S)-2-[(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]-3-[2-[3-[3-[2-[2-[[2-[3-[4-[(2R)-4-(5,5-dimethyl-1,3-thiazolidin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxobutyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-4-(5,5-dimethyl-1,3-thiazolidin-4-yl)-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[[4-[1-[2-[2-[2-[3-[3-[2-[2,2-bis[2-[3-[3-[2-[2-[[2-[3-[4-[(2S)-2-[(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]-3-[2-[3-[3-[2-[2-[[2-[3-[4-[(2R)-4-(5,5-dimethyl-1,3-thiazolidin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxobutyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-4-(5,5-dimethyl-1,3-thiazolidin-4-yl)-4-oxobutanoate
PubChem CID58091019
Molecular FormulaC163H234N26O40S4
Molecular Weight3326.07 g/mol
Exact Mass3323.60
IUPAC Nametert-butyl (2R)-2-[[4-[1-[2-[2-[2-[3-[3-[2-[2,2-bis[2-[3-[3-[2-[2-[[2-[3-[4-[(2S)-2-[(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]-3-[2-[3-[3-[2-[2-[[2-[3-[4-[(2R)-4-(5,5-dimethyl-1,3-thiazolidin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxobutyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-4-(5,5-dimethyl-1,3-thiazolidin-4-yl)-4-oxobutanoate
SMILESCC(C)(C)OC(=O)[C@@H](CC(=O)C1NCSC1(C)C)Cc1ccc(-n2c(=O)n(CC(=O)NCCOCCOCCC(=O)NCCCOCCOCC(COCCOCCCNC(=O)CCOCCOCCNC(=O)Cn3c(=O)n(-c4ccc(C[C@H](CC(=O)C5NCSC5(C)C)C(=O)OC(C)(C)C)cc4)c4ncccc43)(COCCOCCCNC(=O)CCOCCOCCNC(=O)Cn3c(=O)n(-c4ccc(C[C@H](NC(=O)C5NCSC5(C)C)C(=O)OC(C)(C)C)cc4)c4ncccc43)COCCOCCCNC(=O)CCOCCOCCNC(=O)Cn3c(=O)n(-c4ccc(C[C@H](NC(=O)C5NCSC5(C)C)C(=O)OC(C)(C)C)cc4)c4ncccc43)c3cccnc32)cc1
InChIInChI=1S/C163H234N26O40S4/c1-155(2,3)226-147(202)115(97-127(190)137-159(13,14)230-107-176-137)93-111-33-41-117(42-34-111)186-141-123(29-21-53-172-141)182(151(186)206)99-133(196)168-61-73-218-81-77-214-69-49-129(192)164-57-25-65-210-85-89-222-103-163(104-223-90-86-211-66-26-58-165-130(193)50-70-215-78-82-219-74-62-169-134(197)100-183-124-30-22-54-173-142(124)187(152(183)207)118-43-35-112(36-44-118)94-116(148(203)227-156(4,5)6)98-128(191)138-160(15,16)231-108-177-138,105-224-91-87-212-67-27-59-166-131(194)51-71-216-79-83-220-75-63-170-135(198)101-184-125-31-23-55-174-143(125)188(153(184)208)119-45-37-113(38-46-119)95-121(149(204)228-157(7,8)9)180-145(200)139-161(17,18)232-109-178-139)106-225-92-88-213-68-28-60-167-132(195)52-72-217-80-84-221-76-64-171-136(199)102-185-126-32-24-56-175-144(126)189(154(185)209)120-47-39-114(40-48-120)96-122(150(205)229-158(10,11)12)181-146(201)140-162(19,20)233-110-179-140/h21-24,29-48,53-56,115-116,121-122,137-140,176-179H,25-28,49-52,57-110H2,1-20H3,(H,164,192)(H,165,193)(H,166,194)(H,167,195)(H,168,196)(H,169,197)(H,170,198)(H,171,199)(H,180,200)(H,181,201)/t115-,116-,121+,122+,137?,138?,139?,140?,163?/m1/s1
InChIKeyJDRDRPDIBCAFHK-ONCOYLJGSA-N
XLogP8.51
TPSA785.42 Ų
H-Bond Donors14
H-Bond Acceptors60
Rotatable Bonds106
Heavy Atoms233
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003326.07
LogP ≤ 58.51
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1060

Computed Properties (RDKit)

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

Analyze tert-butyl (2R)-2-[[4-[1-[2-[2-[2-[3-[3-[2-[2,2-bis[2-[3-[3-[2-[2-[[2-[3-[4-[(2S)-2-[(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]-3-[2-[3-[3-[2-[2-[[2-[3-[4-[(2R)-4-(5,5-dimethyl-1,3-thiazolidin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxobutyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-4-(5,5-dimethyl-1,3-thiazolidin-4-yl)-4-oxobutanoate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[4-[1-[2-[2-[2-[3-[3-[2-[2,2-bis[2-[3-[3-[2-[2-[[2-[3-[4-[(2S)-2-[(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]-3-[2-[3-[3-[2-[2-[[2-[3-[4-[(2R)-4-(5,5-dimethyl-1,3-thiazolidin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxobutyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-4-(5,5-dimethyl-1,3-thiazolidin-4-yl)-4-oxobutanoate?
The IUPAC name of tert-butyl (2R)-2-[[4-[1-[2-[2-[2-[3-[3-[2-[2,2-bis[2-[3-[3-[2-[2-[[2-[3-[4-[(2S)-2-[(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]-3-[2-[3-[3-[2-[2-[[2-[3-[4-[(2R)-4-(5,5-dimethyl-1,3-thiazolidin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxobutyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-4-(5,5-dimethyl-1,3-thiazolidin-4-yl)-4-oxobutanoate (CID 58091019) is tert-butyl (2R)-2-[[4-[1-[2-[2-[2-[3-[3-[2-[2,2-bis[2-[3-[3-[2-[2-[[2-[3-[4-[(2S)-2-[(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]-3-[2-[3-[3-[2-[2-[[2-[3-[4-[(2R)-4-(5,5-dimethyl-1,3-thiazolidin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxobutyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-4-(5,5-dimethyl-1,3-thiazolidin-4-yl)-4-oxobutanoate.
What is the SMILES notation for tert-butyl (2R)-2-[[4-[1-[2-[2-[2-[3-[3-[2-[2,2-bis[2-[3-[3-[2-[2-[[2-[3-[4-[(2S)-2-[(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]-3-[2-[3-[3-[2-[2-[[2-[3-[4-[(2R)-4-(5,5-dimethyl-1,3-thiazolidin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxobutyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-4-(5,5-dimethyl-1,3-thiazolidin-4-yl)-4-oxobutanoate?
The canonical SMILES for tert-butyl (2R)-2-[[4-[1-[2-[2-[2-[3-[3-[2-[2,2-bis[2-[3-[3-[2-[2-[[2-[3-[4-[(2S)-2-[(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]-3-[2-[3-[3-[2-[2-[[2-[3-[4-[(2R)-4-(5,5-dimethyl-1,3-thiazolidin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxobutyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-4-(5,5-dimethyl-1,3-thiazolidin-4-yl)-4-oxobutanoate is CC(C)(C)OC(=O)[C@@H](CC(=O)C1NCSC1(C)C)Cc1ccc(-n2c(=O)n(CC(=O)NCCOCCOCCC(=O)NCCCOCCOCC(COCCOCCCNC(=O)CCOCCOCCNC(=O)Cn3c(=O)n(-c4ccc(C[C@H](CC(=O)C5NCSC5(C)C)C(=O)OC(C)(C)C)cc4)c4ncccc43)(COCCOCCCNC(=O)CCOCCOCCNC(=O)Cn3c(=O)n(-c4ccc(C[C@H](NC(=O)C5NCSC5(C)C)C(=O)OC(C)(C)C)cc4)c4ncccc43)COCCOCCCNC(=O)CCOCCOCCNC(=O)Cn3c(=O)n(-c4ccc(C[C@H](NC(=O)C5NCSC5(C)C)C(=O)OC(C)(C)C)cc4)c4ncccc43)c3cccnc32)cc1.
What is the InChIKey of tert-butyl (2R)-2-[[4-[1-[2-[2-[2-[3-[3-[2-[2,2-bis[2-[3-[3-[2-[2-[[2-[3-[4-[(2S)-2-[(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]-3-[2-[3-[3-[2-[2-[[2-[3-[4-[(2R)-4-(5,5-dimethyl-1,3-thiazolidin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxobutyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-4-(5,5-dimethyl-1,3-thiazolidin-4-yl)-4-oxobutanoate?
The InChIKey is JDRDRPDIBCAFHK-ONCOYLJGSA-N. The full InChI is InChI=1S/C163H234N26O40S4/c1-155(2,3)226-147(202)115(97-127(190)137-159(13,14)230-107-176-137)93-111-33-41-117(42-34-111)186-141-123(29-21-53-172-141)182(151(186)206)99-133(196)168-61-73-218-81-77-214-69-49-129(192)164-57-25-65-210-85-89-222-103-163(104-223-90-86-211-66-26-58-165-130(193)50-70-215-78-82-219-74-62-169-134(197)100-183-124-30-22-54-173-142(124)187(152(183)207)118-43-35-112(36-44-118)94-116(148(203)227-156(4,5)6)98-128(191)138-160(15,16)231-108-177-138,105-224-91-87-212-67-27-59-166-131(194)51-71-216-79-83-220-75-63-170-135(198)101-184-125-31-23-55-174-143(125)188(153(184)208)119-45-37-113(38-46-119)95-121(149(204)228-157(7,8)9)180-145(200)139-161(17,18)232-109-178-139)106-225-92-88-213-68-28-60-167-132(195)52-72-217-80-84-221-76-64-171-136(199)102-185-126-32-24-56-175-144(126)189(154(185)209)120-47-39-114(40-48-120)96-122(150(205)229-158(10,11)12)181-146(201)140-162(19,20)233-110-179-140/h21-24,29-48,53-56,115-116,121-122,137-140,176-179H,25-28,49-52,57-110H2,1-20H3,(H,164,192)(H,165,193)(H,166,194)(H,167,195)(H,168,196)(H,169,197)(H,170,198)(H,171,199)(H,180,200)(H,181,201)/t115-,116-,121+,122+,137?,138?,139?,140?,163?/m1/s1.
What are the key properties of tert-butyl (2R)-2-[[4-[1-[2-[2-[2-[3-[3-[2-[2,2-bis[2-[3-[3-[2-[2-[[2-[3-[4-[(2S)-2-[(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]-3-[2-[3-[3-[2-[2-[[2-[3-[4-[(2R)-4-(5,5-dimethyl-1,3-thiazolidin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxobutyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-4-(5,5-dimethyl-1,3-thiazolidin-4-yl)-4-oxobutanoate?
tert-butyl (2R)-2-[[4-[1-[2-[2-[2-[3-[3-[2-[2,2-bis[2-[3-[3-[2-[2-[[2-[3-[4-[(2S)-2-[(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]-3-[2-[3-[3-[2-[2-[[2-[3-[4-[(2R)-4-(5,5-dimethyl-1,3-thiazolidin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxobutyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-4-(5,5-dimethyl-1,3-thiazolidin-4-yl)-4-oxobutanoate has a molecular weight of 3326.07 g/mol, XLogP of 8.51, 106 rotatable bonds, 14 hydrogen bond donors, and 60 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[[4-[1-[2-[2-[2-[3-[3-[2-[2,2-bis[2-[3-[3-[2-[2-[[2-[3-[4-[(2S)-2-[(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]-3-[2-[3-[3-[2-[2-[[2-[3-[4-[(2R)-4-(5,5-dimethyl-1,3-thiazolidin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxobutyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-4-(5,5-dimethyl-1,3-thiazolidin-4-yl)-4-oxobutanoate is sourced from PubChem (CID 58091019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).