(2R)-2-[[4-[1-[2-[2-[2,2-bis[2-[2-[3-[4-[(2S)-2-carboxy-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxymethyl]-3-[2-[2-[3-[4-[(2R)-2-carboxy-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-4-oxobutyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-4-oxobutanoic acid

C127H142N22O32S8 — CID 58091012

About (2R)-2-[[4-[1-[2-[2-[2,2-bis[2-[2-[3-[4-[(2S)-2-carboxy-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxymethyl]-3-[2-[2-[3-[4-[(2R)-2-carboxy-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-4-oxobutyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-4-oxobutanoic acid

(2R)-2-[[4-[1-[2-[2-[2,2-bis[2-[2-[3-[4-[(2S)-2-carboxy-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxymethyl]-3-[2-[2-[3-[4-[(2R)-2-carboxy-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-4-oxobutyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-4-oxobutanoic acid (PubChem CID 58091012) has the molecular formula C127H142N22O32S8 and a molecular weight of 2745.19 g/mol. Its IUPAC name is (2R)-2-[[4-[1-[2-[2-[2,2-bis[2-[2-[3-[4-[(2S)-2-carboxy-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxymethyl]-3-[2-[2-[3-[4-[(2R)-2-carboxy-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-4-oxobutyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[4-[1-[2-[2-[2,2-bis[2-[2-[3-[4-[(2S)-2-carboxy-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxymethyl]-3-[2-[2-[3-[4-[(2R)-2-carboxy-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-4-oxobutyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-4-oxobutanoic acid
• PubChem CID: 58091012
• Molecular Formula: C127H142N22O32S8
• Molecular Weight: 2745.19 g/mol
• Exact Mass: 2742.79
• IUPAC Name: (2R)-2-[[4-[1-[2-[2-[2,2-bis[2-[2-[3-[4-[(2S)-2-carboxy-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxymethyl]-3-[2-[2-[3-[4-[(2R)-2-carboxy-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-4-oxobutyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-4-oxobutanoic acid
• SMILES: CC1(C)SCN(S(=O)(=O)c2cccnc2)[C@@H]1C(=O)C[C@@H](Cc1ccc(-n2c(=O)n(CCOCCOCC(COCCOCCn3c(=O)n(-c4ccc(C[C@H](CC(=O)[C@H]5N(S(=O)(=O)c6cccnc6)CSC5(C)C)C(=O)O)cc4)c4ncccc43)(COCCOCCn3c(=O)n(-c4ccc(C[C@H](NC(=O)[C@H]5N(S(=O)(=O)c6cccnc6)CSC5(C)C)C(=O)O)cc4)c4ncccc43)COCCOCCn3c(=O)n(-c4ccc(C[C@H](NC(=O)[C@H]5N(S(=O)(=O)c6cccnc6)CSC5(C)C)C(=O)O)cc4)c4ncccc43)c3cccnc32)cc1)C(=O)O
• InChI: InChI=1S/C127H142N22O32S8/c1-123(2)105(142(79-182-123)186(166,167)93-17-9-41-128-71-93)103(150)69-87(115(154)155)65-83-25-33-89(34-26-83)146-109-99(21-13-45-132-109)138(119(146)162)49-53-174-57-61-178-75-127(76-179-62-58-175-54-50-139-100-22-14-46-133-110(100)147(120(139)163)90-35-27-84(28-36-90)66-88(116(156)157)70-104(151)106-124(3,4)183-80-143(106)187(168,169)94-18-10-42-129-72-94,77-180-63-59-176-55-51-140-101-23-15-47-134-111(101)148(121(140)164)91-37-29-85(30-38-91)67-97(117(158)159)136-113(152)107-125(5,6)184-81-144(107)188(170,171)95-19-11-43-130-73-95)78-181-64-60-177-56-52-141-102-24-16-48-135-112(102)149(122(141)165)92-39-31-86(32-40-92)68-98(118(160)161)137-114(153)108-126(7,8)185-82-145(108)189(172,173)96-20-12-44-131-74-96/h9-48,71-74,87-88,97-98,105-108H,49-70,75-82H2,1-8H3,(H,136,152)(H,137,153)(H,154,155)(H,156,157)(H,158,159)(H,160,161)/t87-,88-,97+,98+,105-,106-,107-,108-/m1/s1
• InChIKey: UYUJIHOEAGNJGN-FIFLHBLGSA-N
• XLogP: 9.29
• TPSA: 675.74 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 48
• Rotatable Bonds: 66
• Heavy Atoms: 189
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2745.19
LogP ≤ 5	9.29
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	48

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[1-[2-[2-[2,2-bis[2-[2-[3-[4-[(2S)-2-carboxy-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxymethyl]-3-[2-[2-[3-[4-[(2R)-2-carboxy-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-4-oxobutyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-4-oxobutanoic acid?

The IUPAC name of (2R)-2-[[4-[1-[2-[2-[2,2-bis[2-[2-[3-[4-[(2S)-2-carboxy-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxymethyl]-3-[2-[2-[3-[4-[(2R)-2-carboxy-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-4-oxobutyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-4-oxobutanoic acid (CID 58091012) is (2R)-2-[[4-[1-[2-[2-[2,2-bis[2-[2-[3-[4-[(2S)-2-carboxy-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxymethyl]-3-[2-[2-[3-[4-[(2R)-2-carboxy-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-4-oxobutyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-4-oxobutanoic acid.

What is the SMILES notation for (2R)-2-[[4-[1-[2-[2-[2,2-bis[2-[2-[3-[4-[(2S)-2-carboxy-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxymethyl]-3-[2-[2-[3-[4-[(2R)-2-carboxy-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-4-oxobutyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-4-oxobutanoic acid?

The canonical SMILES for (2R)-2-[[4-[1-[2-[2-[2,2-bis[2-[2-[3-[4-[(2S)-2-carboxy-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxymethyl]-3-[2-[2-[3-[4-[(2R)-2-carboxy-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-4-oxobutyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-4-oxobutanoic acid is CC1(C)SCN(S(=O)(=O)c2cccnc2)[C@@H]1C(=O)C[C@@H](Cc1ccc(-n2c(=O)n(CCOCCOCC(COCCOCCn3c(=O)n(-c4ccc(C[C@H](CC(=O)[C@H]5N(S(=O)(=O)c6cccnc6)CSC5(C)C)C(=O)O)cc4)c4ncccc43)(COCCOCCn3c(=O)n(-c4ccc(C[C@H](NC(=O)[C@H]5N(S(=O)(=O)c6cccnc6)CSC5(C)C)C(=O)O)cc4)c4ncccc43)COCCOCCn3c(=O)n(-c4ccc(C[C@H](NC(=O)[C@H]5N(S(=O)(=O)c6cccnc6)CSC5(C)C)C(=O)O)cc4)c4ncccc43)c3cccnc32)cc1)C(=O)O.

What is the InChIKey of (2R)-2-[[4-[1-[2-[2-[2,2-bis[2-[2-[3-[4-[(2S)-2-carboxy-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxymethyl]-3-[2-[2-[3-[4-[(2R)-2-carboxy-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-4-oxobutyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-4-oxobutanoic acid?

The InChIKey is UYUJIHOEAGNJGN-FIFLHBLGSA-N. The full InChI is InChI=1S/C127H142N22O32S8/c1-123(2)105(142(79-182-123)186(166,167)93-17-9-41-128-71-93)103(150)69-87(115(154)155)65-83-25-33-89(34-26-83)146-109-99(21-13-45-132-109)138(119(146)162)49-53-174-57-61-178-75-127(76-179-62-58-175-54-50-139-100-22-14-46-133-110(100)147(120(139)163)90-35-27-84(28-36-90)66-88(116(156)157)70-104(151)106-124(3,4)183-80-143(106)187(168,169)94-18-10-42-129-72-94,77-180-63-59-176-55-51-140-101-23-15-47-134-111(101)148(121(140)164)91-37-29-85(30-38-91)67-97(117(158)159)136-113(152)107-125(5,6)184-81-144(107)188(170,171)95-19-11-43-130-73-95)78-181-64-60-177-56-52-141-102-24-16-48-135-112(102)149(122(141)165)92-39-31-86(32-40-92)68-98(118(160)161)137-114(153)108-126(7,8)185-82-145(108)189(172,173)96-20-12-44-131-74-96/h9-48,71-74,87-88,97-98,105-108H,49-70,75-82H2,1-8H3,(H,136,152)(H,137,153)(H,154,155)(H,156,157)(H,158,159)(H,160,161)/t87-,88-,97+,98+,105-,106-,107-,108-/m1/s1.

What are the key properties of (2R)-2-[[4-[1-[2-[2-[2,2-bis[2-[2-[3-[4-[(2S)-2-carboxy-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxymethyl]-3-[2-[2-[3-[4-[(2R)-2-carboxy-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-4-oxobutyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-4-oxobutanoic acid?

(2R)-2-[[4-[1-[2-[2-[2,2-bis[2-[2-[3-[4-[(2S)-2-carboxy-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxymethyl]-3-[2-[2-[3-[4-[(2R)-2-carboxy-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-4-oxobutyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-4-oxobutanoic acid has a molecular weight of 2745.19 g/mol, XLogP of 9.29, 66 rotatable bonds, 6 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[4-[1-[2-[2-[2,2-bis[2-[2-[3-[4-[(2S)-2-carboxy-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxymethyl]-3-[2-[2-[3-[4-[(2R)-2-carboxy-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-4-oxobutyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-4-oxobutanoic acid is sourced from PubChem (CID 58091012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).