(2S)-3-[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]-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid

C93H104N18O24S6 — CID 59459972

IUPAC(2S)-3-[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]-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid
SMILESCC1(C)SCN(S(=O)(=O)c2cccnc2)[C@@H]1C(=O)N[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
InChIInChI=1S/C93H104N18O24S6/c1-91(2)76(106(57-136-91)139(124,125)67-13-7-31-94-52-67)82(112)100-70(85(115)116)49-60-19-25-63(26-20-60)109-79-73(16-10-34-97-79)103(88(109)121)37-40-130-43-45-133-55-66(135-48-47-132-42-39-105-75-18-12-36-99-81(75)111(90(105)123)65-29-23-62(24-30-65)51-72(87(119)120)102-84(114)78-93(5,6)138-59-108(78)141(128,129)69-15-9-33-96-54-69)56-134-46-44-131-41-38-104-74-17-11-35-98-80(74)110(89(104)122)64-27-21-61(22-28-64)50-71(86(117)118)101-83(113)77-92(3,4)137-58-107(77)140(126,127)68-14-8-32-95-53-68/h7-36,52-54,66,70-72,76-78H,37-51,55-59H2,1-6H3,(H,100,112)(H,101,113)(H,102,114)(H,115,116)(H,117,118)(H,119,120)/t70-,71-,72-,76+,77+,78+/m0/s1
InChIKeyLVISQNUEBNOMII-QIOJLSSKSA-N
MW2050.36 g/mol
LogP5.20
Rot. Bonds47

About (2S)-3-[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]-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid

(2S)-3-[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]-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid (PubChem CID 59459972) has the molecular formula C93H104N18O24S6 and a molecular weight of 2050.36 g/mol. Its IUPAC name is (2S)-3-[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]-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[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]-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid
PubChem CID59459972
Molecular FormulaC93H104N18O24S6
Molecular Weight2050.36 g/mol
Exact Mass2048.58
IUPAC Name(2S)-3-[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]-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid
SMILESCC1(C)SCN(S(=O)(=O)c2cccnc2)[C@@H]1C(=O)N[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
InChIInChI=1S/C93H104N18O24S6/c1-91(2)76(106(57-136-91)139(124,125)67-13-7-31-94-52-67)82(112)100-70(85(115)116)49-60-19-25-63(26-20-60)109-79-73(16-10-34-97-79)103(88(109)121)37-40-130-43-45-133-55-66(135-48-47-132-42-39-105-75-18-12-36-99-81(75)111(90(105)123)65-29-23-62(24-30-65)51-72(87(119)120)102-84(114)78-93(5,6)138-59-108(78)141(128,129)69-15-9-33-96-54-69)56-134-46-44-131-41-38-104-74-17-11-35-98-80(74)110(89(104)122)64-27-21-61(22-28-64)50-71(86(117)118)101-83(113)77-92(3,4)137-58-107(77)140(126,127)68-14-8-32-95-53-68/h7-36,52-54,66,70-72,76-78H,37-51,55-59H2,1-6H3,(H,100,112)(H,101,113)(H,102,114)(H,115,116)(H,117,118)(H,119,120)/t70-,71-,72-,76+,77+,78+/m0/s1
InChIKeyLVISQNUEBNOMII-QIOJLSSKSA-N
XLogP5.20
TPSA524.85 Ų
H-Bond Donors6
H-Bond Acceptors36
Rotatable Bonds47
Heavy Atoms141
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002050.36
LogP ≤ 55.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

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

Analyze (2S)-3-[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]-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[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]-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[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]-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid (CID 59459972) is (2S)-3-[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]-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[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]-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[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]-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid is CC1(C)SCN(S(=O)(=O)c2cccnc2)[C@@H]1C(=O)N[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 (2S)-3-[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]-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid?
The InChIKey is LVISQNUEBNOMII-QIOJLSSKSA-N. The full InChI is InChI=1S/C93H104N18O24S6/c1-91(2)76(106(57-136-91)139(124,125)67-13-7-31-94-52-67)82(112)100-70(85(115)116)49-60-19-25-63(26-20-60)109-79-73(16-10-34-97-79)103(88(109)121)37-40-130-43-45-133-55-66(135-48-47-132-42-39-105-75-18-12-36-99-81(75)111(90(105)123)65-29-23-62(24-30-65)51-72(87(119)120)102-84(114)78-93(5,6)138-59-108(78)141(128,129)69-15-9-33-96-54-69)56-134-46-44-131-41-38-104-74-17-11-35-98-80(74)110(89(104)122)64-27-21-61(22-28-64)50-71(86(117)118)101-83(113)77-92(3,4)137-58-107(77)140(126,127)68-14-8-32-95-53-68/h7-36,52-54,66,70-72,76-78H,37-51,55-59H2,1-6H3,(H,100,112)(H,101,113)(H,102,114)(H,115,116)(H,117,118)(H,119,120)/t70-,71-,72-,76+,77+,78+/m0/s1.
What are the key properties of (2S)-3-[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]-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid?
(2S)-3-[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]-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid has a molecular weight of 2050.36 g/mol, XLogP of 5.20, 47 rotatable bonds, 6 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[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]-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 59459972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).