1-O-[2-[2-[3-[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]ethoxy]-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]propoxy]ethoxy]ethyl] 4-O-[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]phenyl] piperazine-1,4-dicarboxylate

C141H192N20O44S8 — CID 58011176

About 1-O-[2-[2-[3-[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]ethoxy]-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]propoxy]ethoxy]ethyl] 4-O-[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]phenyl] piperazine-1,4-dicarboxylate

1-O-[2-[2-[3-[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]ethoxy]-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]propoxy]ethoxy]ethyl] 4-O-[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]phenyl] piperazine-1,4-dicarboxylate (PubChem CID 58011176) has the molecular formula C141H192N20O44S8 and a molecular weight of 3127.72 g/mol. Its IUPAC name is 1-O-[2-[2-[3-[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]ethoxy]-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]propoxy]ethoxy]ethyl] 4-O-[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]phenyl] piperazine-1,4-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-[2-[2-[3-[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]ethoxy]-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]propoxy]ethoxy]ethyl] 4-O-[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]phenyl] piperazine-1,4-dicarboxylate
• PubChem CID: 58011176
• Molecular Formula: C141H192N20O44S8
• Molecular Weight: 3127.72 g/mol
• Exact Mass: 3125.12
• IUPAC Name: 1-O-[2-[2-[3-[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]ethoxy]-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]propoxy]ethoxy]ethyl] 4-O-[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]phenyl] piperazine-1,4-dicarboxylate
• SMILES: CC(C)(C)OC(=O)[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)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)NC(=O)[C@H]1N(S(=O)(=O)c2cccnc2)CSC1(C)C
• InChI: InChI=1S/C141H192N20O44S8/c1-133(2,3)202-121(166)109(146-117(162)113-137(13,14)206-93-158(113)210(178,179)105-25-21-45-142-85-105)81-97-29-37-101(38-30-97)198-129(174)154-57-49-150(50-58-154)125(170)194-77-73-186-65-69-190-89-141(90-191-70-66-187-74-78-195-126(171)151-51-59-155(60-52-151)130(175)199-102-39-31-98(32-40-102)82-110(122(167)203-134(4,5)6)147-118(163)114-138(15,16)207-94-159(114)211(180,181)106-26-22-46-143-86-106,91-192-71-67-188-75-79-196-127(172)152-53-61-156(62-54-152)131(176)200-103-41-33-99(34-42-103)83-111(123(168)204-135(7,8)9)148-119(164)115-139(17,18)208-95-160(115)212(182,183)107-27-23-47-144-87-107)92-193-72-68-189-76-80-197-128(173)153-55-63-157(64-56-153)132(177)201-104-43-35-100(36-44-104)84-112(124(169)205-136(10,11)12)149-120(165)116-140(19,20)209-96-161(116)213(184,185)108-28-24-48-145-88-108/h21-48,85-88,109-116H,49-84,89-96H2,1-20H3,(H,146,162)(H,147,163)(H,148,164)(H,149,165)/t109-,110-,111-,112-,113+,114+,115+,116+/m0/s1
• InChIKey: WDPGIYLAXWFFSG-SUMQUXGFSA-N
• XLogP: 11.14
• TPSA: 732.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 52
• Rotatable Bonds: 64
• Heavy Atoms: 213
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3127.72
LogP ≤ 5	11.14
H-Bond Donors ≤ 5	4
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-[3-[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]ethoxy]-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]propoxy]ethoxy]ethyl] 4-O-[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]phenyl] piperazine-1,4-dicarboxylate?

The IUPAC name of 1-O-[2-[2-[3-[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]ethoxy]-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]propoxy]ethoxy]ethyl] 4-O-[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]phenyl] piperazine-1,4-dicarboxylate (CID 58011176) is 1-O-[2-[2-[3-[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]ethoxy]-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]propoxy]ethoxy]ethyl] 4-O-[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]phenyl] piperazine-1,4-dicarboxylate.

What is the SMILES notation for 1-O-[2-[2-[3-[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]ethoxy]-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]propoxy]ethoxy]ethyl] 4-O-[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]phenyl] piperazine-1,4-dicarboxylate?

The canonical SMILES for 1-O-[2-[2-[3-[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]ethoxy]-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]propoxy]ethoxy]ethyl] 4-O-[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]phenyl] piperazine-1,4-dicarboxylate is CC(C)(C)OC(=O)[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)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)NC(=O)[C@H]1N(S(=O)(=O)c2cccnc2)CSC1(C)C.

What is the InChIKey of 1-O-[2-[2-[3-[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]ethoxy]-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]propoxy]ethoxy]ethyl] 4-O-[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]phenyl] piperazine-1,4-dicarboxylate?

The InChIKey is WDPGIYLAXWFFSG-SUMQUXGFSA-N. The full InChI is InChI=1S/C141H192N20O44S8/c1-133(2,3)202-121(166)109(146-117(162)113-137(13,14)206-93-158(113)210(178,179)105-25-21-45-142-85-105)81-97-29-37-101(38-30-97)198-129(174)154-57-49-150(50-58-154)125(170)194-77-73-186-65-69-190-89-141(90-191-70-66-187-74-78-195-126(171)151-51-59-155(60-52-151)130(175)199-102-39-31-98(32-40-102)82-110(122(167)203-134(4,5)6)147-118(163)114-138(15,16)207-94-159(114)211(180,181)106-26-22-46-143-86-106,91-192-71-67-188-75-79-196-127(172)152-53-61-156(62-54-152)131(176)200-103-41-33-99(34-42-103)83-111(123(168)204-135(7,8)9)148-119(164)115-139(17,18)208-95-160(115)212(182,183)107-27-23-47-144-87-107)92-193-72-68-189-76-80-197-128(173)153-55-63-157(64-56-153)132(177)201-104-43-35-100(36-44-104)84-112(124(169)205-136(10,11)12)149-120(165)116-140(19,20)209-96-161(116)213(184,185)108-28-24-48-145-88-108/h21-48,85-88,109-116H,49-84,89-96H2,1-20H3,(H,146,162)(H,147,163)(H,148,164)(H,149,165)/t109-,110-,111-,112-,113+,114+,115+,116+/m0/s1.

What are the key properties of 1-O-[2-[2-[3-[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]ethoxy]-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]propoxy]ethoxy]ethyl] 4-O-[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]phenyl] piperazine-1,4-dicarboxylate?

1-O-[2-[2-[3-[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]ethoxy]-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]propoxy]ethoxy]ethyl] 4-O-[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]phenyl] piperazine-1,4-dicarboxylate has a molecular weight of 3127.72 g/mol, XLogP of 11.14, 64 rotatable bonds, 4 hydrogen bond donors, and 52 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[2-[2-[3-[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]ethoxy]-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]propoxy]ethoxy]ethyl] 4-O-[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]phenyl] piperazine-1,4-dicarboxylate is sourced from PubChem (CID 58011176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).