[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] 4-[2-[2-[3-[3-[2-[3-[2-[3-[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]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]piperazine-1-carboxylate

C87H130N14O26S4 — CID 58590029

About [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] 4-[2-[2-[3-[3-[2-[3-[2-[3-[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]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]piperazine-1-carboxylate

[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] 4-[2-[2-[3-[3-[2-[3-[2-[3-[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]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]piperazine-1-carboxylate (PubChem CID 58590029) has the molecular formula C87H130N14O26S4 and a molecular weight of 1916.34 g/mol. Its IUPAC name is [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] 4-[2-[2-[3-[3-[2-[3-[2-[3-[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]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: [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] 4-[2-[2-[3-[3-[2-[3-[2-[3-[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]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]piperazine-1-carboxylate
• PubChem CID: 58590029
• Molecular Formula: C87H130N14O26S4
• Molecular Weight: 1916.34 g/mol
• Exact Mass: 1914.82
• IUPAC Name: [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] 4-[2-[2-[3-[3-[2-[3-[2-[3-[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]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)[C@H](Cc1ccc(OC(=O)N2CCN(C(=O)NCCOCCOCCC(=O)NCCCOCCOCCCOCCOCCCNC(=O)CCOCCOCCNC(=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/C87H130N14O26S4/c1-84(2,3)126-78(106)70(94-76(104)74-86(7,8)128-62-100(74)130(112,113)68-16-11-28-88-60-68)58-64-18-22-66(23-19-64)124-82(110)98-38-34-96(35-39-98)80(108)92-32-48-122-56-54-120-46-26-72(102)90-30-13-42-116-50-52-118-44-15-45-119-53-51-117-43-14-31-91-73(103)27-47-121-55-57-123-49-33-93-81(109)97-36-40-99(41-37-97)83(111)125-67-24-20-65(21-25-67)59-71(79(107)127-85(4,5)6)95-77(105)75-87(9,10)129-63-101(75)131(114,115)69-17-12-29-89-61-69/h11-12,16-25,28-29,60-61,70-71,74-75H,13-15,26-27,30-59,62-63H2,1-10H3,(H,90,102)(H,91,103)(H,92,108)(H,93,109)(H,94,104)(H,95,105)/t70-,71-,74+,75+/m0/s1
• InChIKey: CPTUXFGFFMIFGL-LFNFBORCSA-N
• XLogP: 4.97
• TPSA: 467.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 30
• Rotatable Bonds: 52
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1916.34
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [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] 4-[2-[2-[3-[3-[2-[3-[2-[3-[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]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]piperazine-1-carboxylate?

The IUPAC name of [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] 4-[2-[2-[3-[3-[2-[3-[2-[3-[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]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]piperazine-1-carboxylate (CID 58590029) is [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] 4-[2-[2-[3-[3-[2-[3-[2-[3-[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]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]piperazine-1-carboxylate.

What is the SMILES notation for [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] 4-[2-[2-[3-[3-[2-[3-[2-[3-[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]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]piperazine-1-carboxylate?

The canonical SMILES for [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] 4-[2-[2-[3-[3-[2-[3-[2-[3-[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]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)[C@H](Cc1ccc(OC(=O)N2CCN(C(=O)NCCOCCOCCC(=O)NCCCOCCOCCCOCCOCCCNC(=O)CCOCCOCCNC(=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 [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] 4-[2-[2-[3-[3-[2-[3-[2-[3-[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]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]piperazine-1-carboxylate?

The InChIKey is CPTUXFGFFMIFGL-LFNFBORCSA-N. The full InChI is InChI=1S/C87H130N14O26S4/c1-84(2,3)126-78(106)70(94-76(104)74-86(7,8)128-62-100(74)130(112,113)68-16-11-28-88-60-68)58-64-18-22-66(23-19-64)124-82(110)98-38-34-96(35-39-98)80(108)92-32-48-122-56-54-120-46-26-72(102)90-30-13-42-116-50-52-118-44-15-45-119-53-51-117-43-14-31-91-73(103)27-47-121-55-57-123-49-33-93-81(109)97-36-40-99(41-37-97)83(111)125-67-24-20-65(21-25-67)59-71(79(107)127-85(4,5)6)95-77(105)75-87(9,10)129-63-101(75)131(114,115)69-17-12-29-89-61-69/h11-12,16-25,28-29,60-61,70-71,74-75H,13-15,26-27,30-59,62-63H2,1-10H3,(H,90,102)(H,91,103)(H,92,108)(H,93,109)(H,94,104)(H,95,105)/t70-,71-,74+,75+/m0/s1.

What are the key properties of [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] 4-[2-[2-[3-[3-[2-[3-[2-[3-[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]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]piperazine-1-carboxylate?

[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] 4-[2-[2-[3-[3-[2-[3-[2-[3-[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]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]piperazine-1-carboxylate has a molecular weight of 1916.34 g/mol, XLogP of 4.97, 52 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for [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] 4-[2-[2-[3-[3-[2-[3-[2-[3-[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]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]piperazine-1-carboxylate is sourced from PubChem (CID 58590029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).