(2R)-2-[[4-[4-[2-[2-[2,2-bis[2-[2-[4-[4-[(2S)-2-carboxy-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]ethyl]phenoxy]carbonylpiperazine-1-carbonyl]oxyethoxy]ethoxymethyl]-3-[2-[2-[4-[4-[(2R)-2-carboxy-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-4-oxobutyl]phenoxy]carbonylpiperazine-1-carbonyl]oxyethoxy]ethoxy]propoxy]ethoxy]ethoxycarbonyl]piperazine-1-carbonyl]oxyphenyl]methyl]-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-4-oxobutanoic acid

C127H162N18O44S8 — CID 58091017

About (2R)-2-[[4-[4-[2-[2-[2,2-bis[2-[2-[4-[4-[(2S)-2-carboxy-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]ethyl]phenoxy]carbonylpiperazine-1-carbonyl]oxyethoxy]ethoxymethyl]-3-[2-[2-[4-[4-[(2R)-2-carboxy-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-4-oxobutyl]phenoxy]carbonylpiperazine-1-carbonyl]oxyethoxy]ethoxy]propoxy]ethoxy]ethoxycarbonyl]piperazine-1-carbonyl]oxyphenyl]methyl]-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-4-oxobutanoic acid

(2R)-2-[[4-[4-[2-[2-[2,2-bis[2-[2-[4-[4-[(2S)-2-carboxy-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]ethyl]phenoxy]carbonylpiperazine-1-carbonyl]oxyethoxy]ethoxymethyl]-3-[2-[2-[4-[4-[(2R)-2-carboxy-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-4-oxobutyl]phenoxy]carbonylpiperazine-1-carbonyl]oxyethoxy]ethoxy]propoxy]ethoxy]ethoxycarbonyl]piperazine-1-carbonyl]oxyphenyl]methyl]-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-4-oxobutanoic acid (PubChem CID 58091017) has the molecular formula C127H162N18O44S8 and a molecular weight of 2901.31 g/mol. Its IUPAC name is (2R)-2-[[4-[4-[2-[2-[2,2-bis[2-[2-[4-[4-[(2S)-2-carboxy-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]ethyl]phenoxy]carbonylpiperazine-1-carbonyl]oxyethoxy]ethoxymethyl]-3-[2-[2-[4-[4-[(2R)-2-carboxy-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-4-oxobutyl]phenoxy]carbonylpiperazine-1-carbonyl]oxyethoxy]ethoxy]propoxy]ethoxy]ethoxycarbonyl]piperazine-1-carbonyl]oxyphenyl]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-[4-[2-[2-[2,2-bis[2-[2-[4-[4-[(2S)-2-carboxy-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]ethyl]phenoxy]carbonylpiperazine-1-carbonyl]oxyethoxy]ethoxymethyl]-3-[2-[2-[4-[4-[(2R)-2-carboxy-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-4-oxobutyl]phenoxy]carbonylpiperazine-1-carbonyl]oxyethoxy]ethoxy]propoxy]ethoxy]ethoxycarbonyl]piperazine-1-carbonyl]oxyphenyl]methyl]-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-4-oxobutanoic acid
• PubChem CID: 58091017
• Molecular Formula: C127H162N18O44S8
• Molecular Weight: 2901.31 g/mol
• Exact Mass: 2898.88
• IUPAC Name: (2R)-2-[[4-[4-[2-[2-[2,2-bis[2-[2-[4-[4-[(2S)-2-carboxy-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]ethyl]phenoxy]carbonylpiperazine-1-carbonyl]oxyethoxy]ethoxymethyl]-3-[2-[2-[4-[4-[(2R)-2-carboxy-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-4-oxobutyl]phenoxy]carbonylpiperazine-1-carbonyl]oxyethoxy]ethoxy]propoxy]ethoxy]ethoxycarbonyl]piperazine-1-carbonyl]oxyphenyl]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(OC(=O)N2CCN(C(=O)OCCOCCOCC(COCCOCCOC(=O)N3CCN(C(=O)Oc4ccc(C[C@H](CC(=O)[C@H]5N(S(=O)(=O)c6cccnc6)CSC5(C)C)C(=O)O)cc4)CC3)(COCCOCCOC(=O)N3CCN(C(=O)Oc4ccc(C[C@H](NC(=O)[C@H]5N(S(=O)(=O)c6cccnc6)CSC5(C)C)C(=O)O)cc4)CC3)COCCOCCOC(=O)N3CCN(C(=O)Oc4ccc(C[C@H](NC(=O)[C@H]5N(S(=O)(=O)c6cccnc6)CSC5(C)C)C(=O)O)cc4)CC3)CC2)cc1)C(=O)O
• InChI: InChI=1S/C127H162N18O44S8/c1-123(2)105(142(83-190-123)194(166,167)97-13-9-33-128-75-97)103(146)73-91(111(150)151)69-87-17-25-93(26-18-87)186-119(162)138-45-37-134(38-46-138)115(158)182-65-61-174-53-57-178-79-127(80-179-58-54-175-62-66-183-116(159)135-39-47-139(48-40-135)120(163)187-94-27-19-88(20-28-94)70-92(112(152)153)74-104(147)106-124(3,4)191-84-143(106)195(168,169)98-14-10-34-129-76-98,81-180-59-55-176-63-67-184-117(160)136-41-49-140(50-42-136)121(164)188-95-29-21-89(22-30-95)71-101(113(154)155)132-109(148)107-125(5,6)192-85-144(107)196(170,171)99-15-11-35-130-77-99)82-181-60-56-177-64-68-185-118(161)137-43-51-141(52-44-137)122(165)189-96-31-23-90(24-32-96)72-102(114(156)157)133-110(149)108-126(7,8)193-86-145(108)197(172,173)100-16-12-36-131-78-100/h9-36,75-78,91-92,101-102,105-108H,37-74,79-86H2,1-8H3,(H,132,148)(H,133,149)(H,150,151)(H,152,153)(H,154,155)(H,156,157)/t91-,92-,101+,102+,105-,106-,107-,108-/m1/s1
• InChIKey: CEUAQJGKXHKOMT-CIGRSNMZSA-N
• XLogP: 8.30
• TPSA: 752.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 48
• Rotatable Bonds: 66
• Heavy Atoms: 197
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2901.31
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	48

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[4-[2-[2-[2,2-bis[2-[2-[4-[4-[(2S)-2-carboxy-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]ethyl]phenoxy]carbonylpiperazine-1-carbonyl]oxyethoxy]ethoxymethyl]-3-[2-[2-[4-[4-[(2R)-2-carboxy-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-4-oxobutyl]phenoxy]carbonylpiperazine-1-carbonyl]oxyethoxy]ethoxy]propoxy]ethoxy]ethoxycarbonyl]piperazine-1-carbonyl]oxyphenyl]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-[4-[2-[2-[2,2-bis[2-[2-[4-[4-[(2S)-2-carboxy-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]ethyl]phenoxy]carbonylpiperazine-1-carbonyl]oxyethoxy]ethoxymethyl]-3-[2-[2-[4-[4-[(2R)-2-carboxy-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-4-oxobutyl]phenoxy]carbonylpiperazine-1-carbonyl]oxyethoxy]ethoxy]propoxy]ethoxy]ethoxycarbonyl]piperazine-1-carbonyl]oxyphenyl]methyl]-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-4-oxobutanoic acid (CID 58091017) is (2R)-2-[[4-[4-[2-[2-[2,2-bis[2-[2-[4-[4-[(2S)-2-carboxy-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]ethyl]phenoxy]carbonylpiperazine-1-carbonyl]oxyethoxy]ethoxymethyl]-3-[2-[2-[4-[4-[(2R)-2-carboxy-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-4-oxobutyl]phenoxy]carbonylpiperazine-1-carbonyl]oxyethoxy]ethoxy]propoxy]ethoxy]ethoxycarbonyl]piperazine-1-carbonyl]oxyphenyl]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-[4-[2-[2-[2,2-bis[2-[2-[4-[4-[(2S)-2-carboxy-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]ethyl]phenoxy]carbonylpiperazine-1-carbonyl]oxyethoxy]ethoxymethyl]-3-[2-[2-[4-[4-[(2R)-2-carboxy-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-4-oxobutyl]phenoxy]carbonylpiperazine-1-carbonyl]oxyethoxy]ethoxy]propoxy]ethoxy]ethoxycarbonyl]piperazine-1-carbonyl]oxyphenyl]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-[4-[2-[2-[2,2-bis[2-[2-[4-[4-[(2S)-2-carboxy-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]ethyl]phenoxy]carbonylpiperazine-1-carbonyl]oxyethoxy]ethoxymethyl]-3-[2-[2-[4-[4-[(2R)-2-carboxy-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-4-oxobutyl]phenoxy]carbonylpiperazine-1-carbonyl]oxyethoxy]ethoxy]propoxy]ethoxy]ethoxycarbonyl]piperazine-1-carbonyl]oxyphenyl]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(OC(=O)N2CCN(C(=O)OCCOCCOCC(COCCOCCOC(=O)N3CCN(C(=O)Oc4ccc(C[C@H](CC(=O)[C@H]5N(S(=O)(=O)c6cccnc6)CSC5(C)C)C(=O)O)cc4)CC3)(COCCOCCOC(=O)N3CCN(C(=O)Oc4ccc(C[C@H](NC(=O)[C@H]5N(S(=O)(=O)c6cccnc6)CSC5(C)C)C(=O)O)cc4)CC3)COCCOCCOC(=O)N3CCN(C(=O)Oc4ccc(C[C@H](NC(=O)[C@H]5N(S(=O)(=O)c6cccnc6)CSC5(C)C)C(=O)O)cc4)CC3)CC2)cc1)C(=O)O.

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

The InChIKey is CEUAQJGKXHKOMT-CIGRSNMZSA-N. The full InChI is InChI=1S/C127H162N18O44S8/c1-123(2)105(142(83-190-123)194(166,167)97-13-9-33-128-75-97)103(146)73-91(111(150)151)69-87-17-25-93(26-18-87)186-119(162)138-45-37-134(38-46-138)115(158)182-65-61-174-53-57-178-79-127(80-179-58-54-175-62-66-183-116(159)135-39-47-139(48-40-135)120(163)187-94-27-19-88(20-28-94)70-92(112(152)153)74-104(147)106-124(3,4)191-84-143(106)195(168,169)98-14-10-34-129-76-98,81-180-59-55-176-63-67-184-117(160)136-41-49-140(50-42-136)121(164)188-95-29-21-89(22-30-95)71-101(113(154)155)132-109(148)107-125(5,6)192-85-144(107)196(170,171)99-15-11-35-130-77-99)82-181-60-56-177-64-68-185-118(161)137-43-51-141(52-44-137)122(165)189-96-31-23-90(24-32-96)72-102(114(156)157)133-110(149)108-126(7,8)193-86-145(108)197(172,173)100-16-12-36-131-78-100/h9-36,75-78,91-92,101-102,105-108H,37-74,79-86H2,1-8H3,(H,132,148)(H,133,149)(H,150,151)(H,152,153)(H,154,155)(H,156,157)/t91-,92-,101+,102+,105-,106-,107-,108-/m1/s1.

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

(2R)-2-[[4-[4-[2-[2-[2,2-bis[2-[2-[4-[4-[(2S)-2-carboxy-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]ethyl]phenoxy]carbonylpiperazine-1-carbonyl]oxyethoxy]ethoxymethyl]-3-[2-[2-[4-[4-[(2R)-2-carboxy-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-4-oxobutyl]phenoxy]carbonylpiperazine-1-carbonyl]oxyethoxy]ethoxy]propoxy]ethoxy]ethoxycarbonyl]piperazine-1-carbonyl]oxyphenyl]methyl]-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-4-oxobutanoic acid has a molecular weight of 2901.31 g/mol, XLogP of 8.30, 66 rotatable bonds, 6 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[4-[4-[2-[2-[2,2-bis[2-[2-[4-[4-[(2S)-2-carboxy-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]ethyl]phenoxy]carbonylpiperazine-1-carbonyl]oxyethoxy]ethoxymethyl]-3-[2-[2-[4-[4-[(2R)-2-carboxy-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-4-oxobutyl]phenoxy]carbonylpiperazine-1-carbonyl]oxyethoxy]ethoxy]propoxy]ethoxy]ethoxycarbonyl]piperazine-1-carbonyl]oxyphenyl]methyl]-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-4-oxobutanoic acid is sourced from PubChem (CID 58091017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).