(2S)-3-[4-[4-[2-[2-[3-[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]ethoxy]-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]propoxy]ethoxy]ethoxycarbonyl]piperazine-1-carbonyl]oxyphenyl]-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid

C125H160N20O44S8 — CID 58011169

About (2S)-3-[4-[4-[2-[2-[3-[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]ethoxy]-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]propoxy]ethoxy]ethoxycarbonyl]piperazine-1-carbonyl]oxyphenyl]-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid

(2S)-3-[4-[4-[2-[2-[3-[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]ethoxy]-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]propoxy]ethoxy]ethoxycarbonyl]piperazine-1-carbonyl]oxyphenyl]-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid (PubChem CID 58011169) has the molecular formula C125H160N20O44S8 and a molecular weight of 2903.29 g/mol. Its IUPAC name is (2S)-3-[4-[4-[2-[2-[3-[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]ethoxy]-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]propoxy]ethoxy]ethoxycarbonyl]piperazine-1-carbonyl]oxyphenyl]-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[4-[4-[2-[2-[3-[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]ethoxy]-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]propoxy]ethoxy]ethoxycarbonyl]piperazine-1-carbonyl]oxyphenyl]-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid
• PubChem CID: 58011169
• Molecular Formula: C125H160N20O44S8
• Molecular Weight: 2903.29 g/mol
• Exact Mass: 2900.87
• IUPAC Name: (2S)-3-[4-[4-[2-[2-[3-[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]ethoxy]-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]propoxy]ethoxy]ethoxycarbonyl]piperazine-1-carbonyl]oxyphenyl]-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid
• SMILES: CC1(C)SCN(S(=O)(=O)c2cccnc2)[C@@H]1C(=O)N[C@@H](Cc1ccc(OC(=O)N2CCN(C(=O)OCCOCCOCC(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)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/C125H160N20O44S8/c1-121(2)101(142(81-190-121)194(166,167)93-13-9-33-126-73-93)105(146)130-97(109(150)151)69-85-17-25-89(26-18-85)186-117(162)138-45-37-134(38-46-138)113(158)182-65-61-174-53-57-178-77-125(78-179-58-54-175-62-66-183-114(159)135-39-47-139(48-40-135)118(163)187-90-27-19-86(20-28-90)70-98(110(152)153)131-106(147)102-122(3,4)191-82-143(102)195(168,169)94-14-10-34-127-74-94,79-180-59-55-176-63-67-184-115(160)136-41-49-140(50-42-136)119(164)188-91-29-21-87(22-30-91)71-99(111(154)155)132-107(148)103-123(5,6)192-83-144(103)196(170,171)95-15-11-35-128-75-95)80-181-60-56-177-64-68-185-116(161)137-43-51-141(52-44-137)120(165)189-92-31-23-88(24-32-92)72-100(112(156)157)133-108(149)104-124(7,8)193-84-145(104)197(172,173)96-16-12-36-129-76-96/h9-36,73-76,97-104H,37-72,77-84H2,1-8H3,(H,130,146)(H,131,147)(H,132,148)(H,133,149)(H,150,151)(H,152,153)(H,154,155)(H,156,157)/t97-,98-,99-,100-,101+,102+,103+,104+/m0/s1
• InChIKey: KBTVTQIZDVLUAV-QUZBGYRQSA-N
• XLogP: 6.12
• TPSA: 776.84 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 48
• Rotatable Bonds: 64
• Heavy Atoms: 197
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2903.29
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	8
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 (2S)-3-[4-[4-[2-[2-[3-[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]ethoxy]-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]propoxy]ethoxy]ethoxycarbonyl]piperazine-1-carbonyl]oxyphenyl]-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid?

The IUPAC name of (2S)-3-[4-[4-[2-[2-[3-[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]ethoxy]-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]propoxy]ethoxy]ethoxycarbonyl]piperazine-1-carbonyl]oxyphenyl]-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid (CID 58011169) is (2S)-3-[4-[4-[2-[2-[3-[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]ethoxy]-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]propoxy]ethoxy]ethoxycarbonyl]piperazine-1-carbonyl]oxyphenyl]-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid.

What is the SMILES notation for (2S)-3-[4-[4-[2-[2-[3-[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]ethoxy]-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]propoxy]ethoxy]ethoxycarbonyl]piperazine-1-carbonyl]oxyphenyl]-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid?

The canonical SMILES for (2S)-3-[4-[4-[2-[2-[3-[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]ethoxy]-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]propoxy]ethoxy]ethoxycarbonyl]piperazine-1-carbonyl]oxyphenyl]-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid is CC1(C)SCN(S(=O)(=O)c2cccnc2)[C@@H]1C(=O)N[C@@H](Cc1ccc(OC(=O)N2CCN(C(=O)OCCOCCOCC(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)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 (2S)-3-[4-[4-[2-[2-[3-[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]ethoxy]-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]propoxy]ethoxy]ethoxycarbonyl]piperazine-1-carbonyl]oxyphenyl]-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid?

The InChIKey is KBTVTQIZDVLUAV-QUZBGYRQSA-N. The full InChI is InChI=1S/C125H160N20O44S8/c1-121(2)101(142(81-190-121)194(166,167)93-13-9-33-126-73-93)105(146)130-97(109(150)151)69-85-17-25-89(26-18-85)186-117(162)138-45-37-134(38-46-138)113(158)182-65-61-174-53-57-178-77-125(78-179-58-54-175-62-66-183-114(159)135-39-47-139(48-40-135)118(163)187-90-27-19-86(20-28-90)70-98(110(152)153)131-106(147)102-122(3,4)191-82-143(102)195(168,169)94-14-10-34-127-74-94,79-180-59-55-176-63-67-184-115(160)136-41-49-140(50-42-136)119(164)188-91-29-21-87(22-30-91)71-99(111(154)155)132-107(148)103-123(5,6)192-83-144(103)196(170,171)95-15-11-35-128-75-95)80-181-60-56-177-64-68-185-116(161)137-43-51-141(52-44-137)120(165)189-92-31-23-88(24-32-92)72-100(112(156)157)133-108(149)104-124(7,8)193-84-145(104)197(172,173)96-16-12-36-129-76-96/h9-36,73-76,97-104H,37-72,77-84H2,1-8H3,(H,130,146)(H,131,147)(H,132,148)(H,133,149)(H,150,151)(H,152,153)(H,154,155)(H,156,157)/t97-,98-,99-,100-,101+,102+,103+,104+/m0/s1.

What are the key properties of (2S)-3-[4-[4-[2-[2-[3-[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]ethoxy]-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]propoxy]ethoxy]ethoxycarbonyl]piperazine-1-carbonyl]oxyphenyl]-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid?

(2S)-3-[4-[4-[2-[2-[3-[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]ethoxy]-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]propoxy]ethoxy]ethoxycarbonyl]piperazine-1-carbonyl]oxyphenyl]-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid has a molecular weight of 2903.29 g/mol, XLogP of 6.12, 64 rotatable bonds, 8 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-[4-[2-[2-[3-[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]ethoxy]-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]propoxy]ethoxy]ethoxycarbonyl]piperazine-1-carbonyl]oxyphenyl]-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 58011169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).