(2R)-2-[[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-carboxy-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-4-oxobutanoic acid

C94H105N17O24S6 — CID 58091035

About (2R)-2-[[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-carboxy-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-4-oxobutanoic acid

(2R)-2-[[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-carboxy-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-4-oxobutanoic acid (PubChem CID 58091035) has the molecular formula C94H105N17O24S6 and a molecular weight of 2049.37 g/mol. Its IUPAC name is (2R)-2-[[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-carboxy-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-carboxy-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-4-oxobutanoic acid
• PubChem CID: 58091035
• Molecular Formula: C94H105N17O24S6
• Molecular Weight: 2049.37 g/mol
• Exact Mass: 2047.58
• IUPAC Name: (2R)-2-[[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-carboxy-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-4-oxobutanoic acid
• SMILES: CC1(C)SCN(S(=O)(=O)c2cccnc2)[C@@H]1C(=O)C[C@@H](Cc1ccc(-n2c(=O)n(CCOCCOCC(COCCOCCn3c(=O)n(-c4ccc(C[C@H](NC(=O)[C@H]5N(S(=O)(=O)c6cccnc6)CSC5(C)C)C(=O)O)cc4)c4ncccc43)OCCOCCn3c(=O)n(-c4ccc(C[C@H](NC(=O)[C@H]5N(S(=O)(=O)c6cccnc6)CSC5(C)C)C(=O)O)cc4)c4ncccc43)c3cccnc32)cc1)C(=O)O
• InChI: InChI=1S/C94H105N17O24S6/c1-92(2)78(106(58-136-92)139(124,125)69-13-7-31-95-53-69)77(112)52-64(86(115)116)49-61-19-25-65(26-20-61)109-81-74(16-10-34-98-81)103(89(109)121)37-40-130-43-45-133-56-68(135-48-47-132-42-39-105-76-18-12-36-100-83(76)111(91(105)123)67-29-23-63(24-30-67)51-73(88(119)120)102-85(114)80-94(5,6)138-60-108(80)141(128,129)71-15-9-33-97-55-71)57-134-46-44-131-41-38-104-75-17-11-35-99-82(75)110(90(104)122)66-27-21-62(22-28-66)50-72(87(117)118)101-84(113)79-93(3,4)137-59-107(79)140(126,127)70-14-8-32-96-54-70/h7-36,53-55,64,68,72-73,78-80H,37-52,56-60H2,1-6H3,(H,101,113)(H,102,114)(H,115,116)(H,117,118)(H,119,120)/t64-,68?,72+,73+,78-,79-,80-/m1/s1
• InChIKey: VBKAIRBVWQYDGZ-IWNWBLRBSA-N
• XLogP: 6.30
• TPSA: 512.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 36
• Rotatable Bonds: 48
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2049.37
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-carboxy-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-4-oxobutanoic acid?

The IUPAC name of (2R)-2-[[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-carboxy-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-4-oxobutanoic acid (CID 58091035) is (2R)-2-[[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-carboxy-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-4-oxobutanoic acid.

What is the SMILES notation for (2R)-2-[[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-carboxy-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-4-oxobutanoic acid?

The canonical SMILES for (2R)-2-[[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-carboxy-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-4-oxobutanoic acid is CC1(C)SCN(S(=O)(=O)c2cccnc2)[C@@H]1C(=O)C[C@@H](Cc1ccc(-n2c(=O)n(CCOCCOCC(COCCOCCn3c(=O)n(-c4ccc(C[C@H](NC(=O)[C@H]5N(S(=O)(=O)c6cccnc6)CSC5(C)C)C(=O)O)cc4)c4ncccc43)OCCOCCn3c(=O)n(-c4ccc(C[C@H](NC(=O)[C@H]5N(S(=O)(=O)c6cccnc6)CSC5(C)C)C(=O)O)cc4)c4ncccc43)c3cccnc32)cc1)C(=O)O.

What is the InChIKey of (2R)-2-[[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-carboxy-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-4-oxobutanoic acid?

The InChIKey is VBKAIRBVWQYDGZ-IWNWBLRBSA-N. The full InChI is InChI=1S/C94H105N17O24S6/c1-92(2)78(106(58-136-92)139(124,125)69-13-7-31-95-53-69)77(112)52-64(86(115)116)49-61-19-25-65(26-20-61)109-81-74(16-10-34-98-81)103(89(109)121)37-40-130-43-45-133-56-68(135-48-47-132-42-39-105-76-18-12-36-100-83(76)111(91(105)123)67-29-23-63(24-30-67)51-73(88(119)120)102-85(114)80-94(5,6)138-60-108(80)141(128,129)71-15-9-33-97-55-71)57-134-46-44-131-41-38-104-75-17-11-35-99-82(75)110(90(104)122)66-27-21-62(22-28-66)50-72(87(117)118)101-84(113)79-93(3,4)137-59-107(79)140(126,127)70-14-8-32-96-54-70/h7-36,53-55,64,68,72-73,78-80H,37-52,56-60H2,1-6H3,(H,101,113)(H,102,114)(H,115,116)(H,117,118)(H,119,120)/t64-,68?,72+,73+,78-,79-,80-/m1/s1.

What are the key properties of (2R)-2-[[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-carboxy-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-4-oxobutanoic acid?

(2R)-2-[[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-carboxy-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-4-oxobutanoic acid has a molecular weight of 2049.37 g/mol, XLogP of 6.30, 48 rotatable bonds, 5 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[4-[1-[2-[2-[2,3-bis[2-[2-[3-[4-[(2S)-2-carboxy-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]ethoxy]ethoxy]propoxy]ethoxy]ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-4-oxobutanoic acid is sourced from PubChem (CID 58091035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).