tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[1-[2-[2-[2-[3-[3-[2-[3-[2-[3-[3-[2-[2-[[2-[3-[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]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]propanoate

C91H124N16O24S4 — CID 58590016

About tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[1-[2-[2-[2-[3-[3-[2-[3-[2-[3-[3-[2-[2-[[2-[3-[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]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]propanoate

tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[1-[2-[2-[2-[3-[3-[2-[3-[2-[3-[3-[2-[2-[[2-[3-[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]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]propanoate (PubChem CID 58590016) has the molecular formula C91H124N16O24S4 and a molecular weight of 1954.35 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[1-[2-[2-[2-[3-[3-[2-[3-[2-[3-[3-[2-[2-[[2-[3-[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]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]propanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[1-[2-[2-[2-[3-[3-[2-[3-[2-[3-[3-[2-[2-[[2-[3-[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]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]propanoate
• PubChem CID: 58590016
• Molecular Formula: C91H124N16O24S4
• Molecular Weight: 1954.35 g/mol
• Exact Mass: 1952.79
• IUPAC Name: tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[1-[2-[2-[2-[3-[3-[2-[3-[2-[3-[3-[2-[2-[[2-[3-[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]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]propanoate
• SMILES: CC(C)(C)OC(=O)[C@H](Cc1ccc(-n2c(=O)n(CC(=O)NCCOCCOCCC(=O)NCCCOCCOCCCOCCOCCCNC(=O)CCOCCOCCNC(=O)Cn3c(=O)n(-c4ccc(C[C@H](NC(=O)[C@H]5N(S(=O)(=O)c6cccnc6)CSC5(C)C)C(=O)OC(C)(C)C)cc4)c4ncccc43)c3cccnc32)cc1)NC(=O)[C@H]1N(S(=O)(=O)c2cccnc2)CSC1(C)C
• InChI: InChI=1S/C91H124N16O24S4/c1-88(2,3)130-84(114)70(100-82(112)78-90(7,8)132-62-104(78)134(118,119)68-18-11-32-92-58-68)56-64-22-26-66(27-23-64)106-80-72(20-13-34-98-80)102(86(106)116)60-76(110)96-38-46-128-54-52-126-44-30-74(108)94-36-15-40-122-48-50-124-42-17-43-125-51-49-123-41-16-37-95-75(109)31-45-127-53-55-129-47-39-97-77(111)61-103-73-21-14-35-99-81(73)107(87(103)117)67-28-24-65(25-29-67)57-71(85(115)131-89(4,5)6)101-83(113)79-91(9,10)133-63-105(79)135(120,121)69-19-12-33-93-59-69/h11-14,18-29,32-35,58-59,70-71,78-79H,15-17,30-31,36-57,60-63H2,1-10H3,(H,94,108)(H,95,109)(H,96,110)(H,97,111)(H,100,112)(H,101,113)/t70-,71-,78+,79+/m0/s1
• InChIKey: ITVLSSGTAOQDGX-PYPFNLKJSA-N
• XLogP: 4.55
• TPSA: 481.22 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 34
• Rotatable Bonds: 56
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1954.35
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[1-[2-[2-[2-[3-[3-[2-[3-[2-[3-[3-[2-[2-[[2-[3-[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]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]propanoate?

The IUPAC name of tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[1-[2-[2-[2-[3-[3-[2-[3-[2-[3-[3-[2-[2-[[2-[3-[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]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]propanoate (CID 58590016) is tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[1-[2-[2-[2-[3-[3-[2-[3-[2-[3-[3-[2-[2-[[2-[3-[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]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]propanoate.

What is the SMILES notation for tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[1-[2-[2-[2-[3-[3-[2-[3-[2-[3-[3-[2-[2-[[2-[3-[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]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]propanoate?

The canonical SMILES for tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[1-[2-[2-[2-[3-[3-[2-[3-[2-[3-[3-[2-[2-[[2-[3-[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]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]propanoate is CC(C)(C)OC(=O)[C@H](Cc1ccc(-n2c(=O)n(CC(=O)NCCOCCOCCC(=O)NCCCOCCOCCCOCCOCCCNC(=O)CCOCCOCCNC(=O)Cn3c(=O)n(-c4ccc(C[C@H](NC(=O)[C@H]5N(S(=O)(=O)c6cccnc6)CSC5(C)C)C(=O)OC(C)(C)C)cc4)c4ncccc43)c3cccnc32)cc1)NC(=O)[C@H]1N(S(=O)(=O)c2cccnc2)CSC1(C)C.

What is the InChIKey of tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[1-[2-[2-[2-[3-[3-[2-[3-[2-[3-[3-[2-[2-[[2-[3-[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]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]propanoate?

The InChIKey is ITVLSSGTAOQDGX-PYPFNLKJSA-N. The full InChI is InChI=1S/C91H124N16O24S4/c1-88(2,3)130-84(114)70(100-82(112)78-90(7,8)132-62-104(78)134(118,119)68-18-11-32-92-58-68)56-64-22-26-66(27-23-64)106-80-72(20-13-34-98-80)102(86(106)116)60-76(110)96-38-46-128-54-52-126-44-30-74(108)94-36-15-40-122-48-50-124-42-17-43-125-51-49-123-41-16-37-95-75(109)31-45-127-53-55-129-47-39-97-77(111)61-103-73-21-14-35-99-81(73)107(87(103)117)67-28-24-65(25-29-67)57-71(85(115)131-89(4,5)6)101-83(113)79-91(9,10)133-63-105(79)135(120,121)69-19-12-33-93-59-69/h11-14,18-29,32-35,58-59,70-71,78-79H,15-17,30-31,36-57,60-63H2,1-10H3,(H,94,108)(H,95,109)(H,96,110)(H,97,111)(H,100,112)(H,101,113)/t70-,71-,78+,79+/m0/s1.

What are the key properties of tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[1-[2-[2-[2-[3-[3-[2-[3-[2-[3-[3-[2-[2-[[2-[3-[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]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]propanoate?

tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[1-[2-[2-[2-[3-[3-[2-[3-[2-[3-[3-[2-[2-[[2-[3-[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]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]propanoate has a molecular weight of 1954.35 g/mol, XLogP of 4.55, 56 rotatable bonds, 6 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[1-[2-[2-[2-[3-[3-[2-[3-[2-[3-[3-[2-[2-[[2-[3-[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]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]propanoate is sourced from PubChem (CID 58590016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).