1-O-[2-[2-[2,2-bis[2-[2-[4-[4-[(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenoxy]carbonylpiperazine-1-carbonyl]oxyethoxy]ethoxymethyl]-3-[2-[2-[4-[4-[(2R)-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxobutyl]phenoxy]carbonylpiperazine-1-carbonyl]oxyethoxy]ethoxy]propoxy]ethoxy]ethyl] 4-O-[4-[(2R)-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxobutyl]phenyl] piperazine-1,4-dicarboxylate

C143H194N18O44S8 — CID 58091038

About 1-O-[2-[2-[2,2-bis[2-[2-[4-[4-[(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenoxy]carbonylpiperazine-1-carbonyl]oxyethoxy]ethoxymethyl]-3-[2-[2-[4-[4-[(2R)-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxobutyl]phenoxy]carbonylpiperazine-1-carbonyl]oxyethoxy]ethoxy]propoxy]ethoxy]ethyl] 4-O-[4-[(2R)-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxobutyl]phenyl] piperazine-1,4-dicarboxylate

1-O-[2-[2-[2,2-bis[2-[2-[4-[4-[(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenoxy]carbonylpiperazine-1-carbonyl]oxyethoxy]ethoxymethyl]-3-[2-[2-[4-[4-[(2R)-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxobutyl]phenoxy]carbonylpiperazine-1-carbonyl]oxyethoxy]ethoxy]propoxy]ethoxy]ethyl] 4-O-[4-[(2R)-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxobutyl]phenyl] piperazine-1,4-dicarboxylate (PubChem CID 58091038) has the molecular formula C143H194N18O44S8 and a molecular weight of 3125.74 g/mol. Its IUPAC name is 1-O-[2-[2-[2,2-bis[2-[2-[4-[4-[(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenoxy]carbonylpiperazine-1-carbonyl]oxyethoxy]ethoxymethyl]-3-[2-[2-[4-[4-[(2R)-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxobutyl]phenoxy]carbonylpiperazine-1-carbonyl]oxyethoxy]ethoxy]propoxy]ethoxy]ethyl] 4-O-[4-[(2R)-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxobutyl]phenyl] piperazine-1,4-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-[2-[2-[2,2-bis[2-[2-[4-[4-[(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenoxy]carbonylpiperazine-1-carbonyl]oxyethoxy]ethoxymethyl]-3-[2-[2-[4-[4-[(2R)-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxobutyl]phenoxy]carbonylpiperazine-1-carbonyl]oxyethoxy]ethoxy]propoxy]ethoxy]ethyl] 4-O-[4-[(2R)-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxobutyl]phenyl] piperazine-1,4-dicarboxylate
• PubChem CID: 58091038
• Molecular Formula: C143H194N18O44S8
• Molecular Weight: 3125.74 g/mol
• Exact Mass: 3123.13
• IUPAC Name: 1-O-[2-[2-[2,2-bis[2-[2-[4-[4-[(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenoxy]carbonylpiperazine-1-carbonyl]oxyethoxy]ethoxymethyl]-3-[2-[2-[4-[4-[(2R)-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxobutyl]phenoxy]carbonylpiperazine-1-carbonyl]oxyethoxy]ethoxy]propoxy]ethoxy]ethyl] 4-O-[4-[(2R)-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxobutyl]phenyl] piperazine-1,4-dicarboxylate
• SMILES: CC(C)(C)OC(=O)[C@@H](CC(=O)[C@H]1N(S(=O)(=O)c2cccnc2)CSC1(C)C)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)OC(C)(C)C)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)OC(C)(C)C)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)OC(C)(C)C)cc4)CC3)CC2)cc1
• InChI: InChI=1S/C143H194N18O44S8/c1-135(2,3)202-123(166)103(85-115(162)117-139(13,14)206-95-158(117)210(178,179)109-25-21-45-144-87-109)81-99-29-37-105(38-30-99)198-131(174)154-57-49-150(50-58-154)127(170)194-77-73-186-65-69-190-91-143(92-191-70-66-187-74-78-195-128(171)151-51-59-155(60-52-151)132(175)199-106-39-31-100(32-40-106)82-104(124(167)203-136(4,5)6)86-116(163)118-140(15,16)207-96-159(118)211(180,181)110-26-22-46-145-88-110,93-192-71-67-188-75-79-196-129(172)152-53-61-156(62-54-152)133(176)200-107-41-33-101(34-42-107)83-113(125(168)204-137(7,8)9)148-121(164)119-141(17,18)208-97-160(119)212(182,183)111-27-23-47-146-89-111)94-193-72-68-189-76-80-197-130(173)153-55-63-157(64-56-153)134(177)201-108-43-35-102(36-44-108)84-114(126(169)205-138(10,11)12)149-122(165)120-142(19,20)209-98-161(120)213(184,185)112-28-24-48-147-90-112/h21-48,87-90,103-104,113-114,117-120H,49-86,91-98H2,1-20H3,(H,148,164)(H,149,165)/t103-,104-,113+,114+,117-,118-,119-,120-/m1/s1
• InChIKey: CKUKIEOAGMRFJF-BGHKRKGUSA-N
• XLogP: 13.33
• TPSA: 708.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 52
• Rotatable Bonds: 66
• Heavy Atoms: 213
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3125.74
LogP ≤ 5	13.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	52

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 1-O-[2-[2-[2,2-bis[2-[2-[4-[4-[(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenoxy]carbonylpiperazine-1-carbonyl]oxyethoxy]ethoxymethyl]-3-[2-[2-[4-[4-[(2R)-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxobutyl]phenoxy]carbonylpiperazine-1-carbonyl]oxyethoxy]ethoxy]propoxy]ethoxy]ethyl] 4-O-[4-[(2R)-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxobutyl]phenyl] piperazine-1,4-dicarboxylate?

The IUPAC name of 1-O-[2-[2-[2,2-bis[2-[2-[4-[4-[(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenoxy]carbonylpiperazine-1-carbonyl]oxyethoxy]ethoxymethyl]-3-[2-[2-[4-[4-[(2R)-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxobutyl]phenoxy]carbonylpiperazine-1-carbonyl]oxyethoxy]ethoxy]propoxy]ethoxy]ethyl] 4-O-[4-[(2R)-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxobutyl]phenyl] piperazine-1,4-dicarboxylate (CID 58091038) is 1-O-[2-[2-[2,2-bis[2-[2-[4-[4-[(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenoxy]carbonylpiperazine-1-carbonyl]oxyethoxy]ethoxymethyl]-3-[2-[2-[4-[4-[(2R)-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxobutyl]phenoxy]carbonylpiperazine-1-carbonyl]oxyethoxy]ethoxy]propoxy]ethoxy]ethyl] 4-O-[4-[(2R)-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxobutyl]phenyl] piperazine-1,4-dicarboxylate.

What is the SMILES notation for 1-O-[2-[2-[2,2-bis[2-[2-[4-[4-[(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenoxy]carbonylpiperazine-1-carbonyl]oxyethoxy]ethoxymethyl]-3-[2-[2-[4-[4-[(2R)-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxobutyl]phenoxy]carbonylpiperazine-1-carbonyl]oxyethoxy]ethoxy]propoxy]ethoxy]ethyl] 4-O-[4-[(2R)-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxobutyl]phenyl] piperazine-1,4-dicarboxylate?

The canonical SMILES for 1-O-[2-[2-[2,2-bis[2-[2-[4-[4-[(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenoxy]carbonylpiperazine-1-carbonyl]oxyethoxy]ethoxymethyl]-3-[2-[2-[4-[4-[(2R)-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxobutyl]phenoxy]carbonylpiperazine-1-carbonyl]oxyethoxy]ethoxy]propoxy]ethoxy]ethyl] 4-O-[4-[(2R)-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxobutyl]phenyl] piperazine-1,4-dicarboxylate is CC(C)(C)OC(=O)[C@@H](CC(=O)[C@H]1N(S(=O)(=O)c2cccnc2)CSC1(C)C)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)OC(C)(C)C)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)OC(C)(C)C)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)OC(C)(C)C)cc4)CC3)CC2)cc1.

What is the InChIKey of 1-O-[2-[2-[2,2-bis[2-[2-[4-[4-[(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenoxy]carbonylpiperazine-1-carbonyl]oxyethoxy]ethoxymethyl]-3-[2-[2-[4-[4-[(2R)-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxobutyl]phenoxy]carbonylpiperazine-1-carbonyl]oxyethoxy]ethoxy]propoxy]ethoxy]ethyl] 4-O-[4-[(2R)-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxobutyl]phenyl] piperazine-1,4-dicarboxylate?

The InChIKey is CKUKIEOAGMRFJF-BGHKRKGUSA-N. The full InChI is InChI=1S/C143H194N18O44S8/c1-135(2,3)202-123(166)103(85-115(162)117-139(13,14)206-95-158(117)210(178,179)109-25-21-45-144-87-109)81-99-29-37-105(38-30-99)198-131(174)154-57-49-150(50-58-154)127(170)194-77-73-186-65-69-190-91-143(92-191-70-66-187-74-78-195-128(171)151-51-59-155(60-52-151)132(175)199-106-39-31-100(32-40-106)82-104(124(167)203-136(4,5)6)86-116(163)118-140(15,16)207-96-159(118)211(180,181)110-26-22-46-145-88-110,93-192-71-67-188-75-79-196-129(172)152-53-61-156(62-54-152)133(176)200-107-41-33-101(34-42-107)83-113(125(168)204-137(7,8)9)148-121(164)119-141(17,18)208-97-160(119)212(182,183)111-27-23-47-146-89-111)94-193-72-68-189-76-80-197-130(173)153-55-63-157(64-56-153)134(177)201-108-43-35-102(36-44-108)84-114(126(169)205-138(10,11)12)149-122(165)120-142(19,20)209-98-161(120)213(184,185)112-28-24-48-147-90-112/h21-48,87-90,103-104,113-114,117-120H,49-86,91-98H2,1-20H3,(H,148,164)(H,149,165)/t103-,104-,113+,114+,117-,118-,119-,120-/m1/s1.

What are the key properties of 1-O-[2-[2-[2,2-bis[2-[2-[4-[4-[(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenoxy]carbonylpiperazine-1-carbonyl]oxyethoxy]ethoxymethyl]-3-[2-[2-[4-[4-[(2R)-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxobutyl]phenoxy]carbonylpiperazine-1-carbonyl]oxyethoxy]ethoxy]propoxy]ethoxy]ethyl] 4-O-[4-[(2R)-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxobutyl]phenyl] piperazine-1,4-dicarboxylate?

1-O-[2-[2-[2,2-bis[2-[2-[4-[4-[(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenoxy]carbonylpiperazine-1-carbonyl]oxyethoxy]ethoxymethyl]-3-[2-[2-[4-[4-[(2R)-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxobutyl]phenoxy]carbonylpiperazine-1-carbonyl]oxyethoxy]ethoxy]propoxy]ethoxy]ethyl] 4-O-[4-[(2R)-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxobutyl]phenyl] piperazine-1,4-dicarboxylate has a molecular weight of 3125.74 g/mol, XLogP of 13.33, 66 rotatable bonds, 2 hydrogen bond donors, and 52 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[2-[2-[2,2-bis[2-[2-[4-[4-[(2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenoxy]carbonylpiperazine-1-carbonyl]oxyethoxy]ethoxymethyl]-3-[2-[2-[4-[4-[(2R)-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxobutyl]phenoxy]carbonylpiperazine-1-carbonyl]oxyethoxy]ethoxy]propoxy]ethoxy]ethyl] 4-O-[4-[(2R)-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxobutyl]phenyl] piperazine-1,4-dicarboxylate is sourced from PubChem (CID 58091038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).