(2S)-3-[4-[3-[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]ethoxymethyl]-2-oxo-3H-pyrrolo[2,3-b]pyridin-1-yl]phenyl]-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid

C93H103N17O24S6 — CID 58590030

IUPAC(2S)-3-[4-[3-[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]ethoxymethyl]-2-oxo-3H-pyrrolo[2,3-b]pyridin-1-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)C(COCCOCC(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/C93H103N17O24S6/c1-91(2)76(105(56-135-91)138(123,124)66-13-7-31-94-50-66)82(111)100-71(86(115)116)47-59-19-25-62(26-20-59)108-79-69(16-10-34-97-79)70(85(108)114)55-133-44-43-132-54-65(134-46-45-130-40-38-104-75-18-12-36-99-81(75)110(90(104)122)64-29-23-61(24-30-64)49-73(88(119)120)102-84(113)78-93(5,6)137-58-107(78)140(127,128)68-15-9-33-96-52-68)53-131-42-41-129-39-37-103-74-17-11-35-98-80(74)109(89(103)121)63-27-21-60(22-28-63)48-72(87(117)118)101-83(112)77-92(3,4)136-57-106(77)139(125,126)67-14-8-32-95-51-67/h7-36,50-52,65,70-73,76-78H,37-49,53-58H2,1-6H3,(H,100,111)(H,101,112)(H,102,113)(H,115,116)(H,117,118)(H,119,120)/t65?,70?,71-,72-,73-,76+,77+,78+/m0/s1
InChIKeyXJDHCROZLNLSRV-SKROMONJSA-N
MW2035.34 g/mol
LogP5.86
Rot. Bonds46

About (2S)-3-[4-[3-[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]ethoxymethyl]-2-oxo-3H-pyrrolo[2,3-b]pyridin-1-yl]phenyl]-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid

(2S)-3-[4-[3-[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]ethoxymethyl]-2-oxo-3H-pyrrolo[2,3-b]pyridin-1-yl]phenyl]-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid (PubChem CID 58590030) has the molecular formula C93H103N17O24S6 and a molecular weight of 2035.34 g/mol. Its IUPAC name is (2S)-3-[4-[3-[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]ethoxymethyl]-2-oxo-3H-pyrrolo[2,3-b]pyridin-1-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-[3-[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]ethoxymethyl]-2-oxo-3H-pyrrolo[2,3-b]pyridin-1-yl]phenyl]-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid
PubChem CID58590030
Molecular FormulaC93H103N17O24S6
Molecular Weight2035.34 g/mol
Exact Mass2033.57
IUPAC Name(2S)-3-[4-[3-[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]ethoxymethyl]-2-oxo-3H-pyrrolo[2,3-b]pyridin-1-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)C(COCCOCC(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/C93H103N17O24S6/c1-91(2)76(105(56-135-91)138(123,124)66-13-7-31-94-50-66)82(111)100-71(86(115)116)47-59-19-25-62(26-20-59)108-79-69(16-10-34-97-79)70(85(108)114)55-133-44-43-132-54-65(134-46-45-130-40-38-104-75-18-12-36-99-81(75)110(90(104)122)64-29-23-61(24-30-64)49-73(88(119)120)102-84(113)78-93(5,6)137-58-107(78)140(127,128)68-15-9-33-96-52-68)53-131-42-41-129-39-37-103-74-17-11-35-98-80(74)109(89(103)121)63-27-21-60(22-28-63)48-72(87(117)118)101-83(112)77-92(3,4)136-57-106(77)139(125,126)67-14-8-32-95-51-67/h7-36,50-52,65,70-73,76-78H,37-49,53-58H2,1-6H3,(H,100,111)(H,101,112)(H,102,113)(H,115,116)(H,117,118)(H,119,120)/t65?,70?,71-,72-,73-,76+,77+,78+/m0/s1
InChIKeyXJDHCROZLNLSRV-SKROMONJSA-N
XLogP5.86
TPSA518.23 Ų
H-Bond Donors6
H-Bond Acceptors34
Rotatable Bonds46
Heavy Atoms140
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002035.34
LogP ≤ 55.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

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

Analyze (2S)-3-[4-[3-[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]ethoxymethyl]-2-oxo-3H-pyrrolo[2,3-b]pyridin-1-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-[3-[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]ethoxymethyl]-2-oxo-3H-pyrrolo[2,3-b]pyridin-1-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-[3-[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]ethoxymethyl]-2-oxo-3H-pyrrolo[2,3-b]pyridin-1-yl]phenyl]-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid (CID 58590030) is (2S)-3-[4-[3-[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]ethoxymethyl]-2-oxo-3H-pyrrolo[2,3-b]pyridin-1-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-[3-[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]ethoxymethyl]-2-oxo-3H-pyrrolo[2,3-b]pyridin-1-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-[3-[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]ethoxymethyl]-2-oxo-3H-pyrrolo[2,3-b]pyridin-1-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)C(COCCOCC(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-[3-[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]ethoxymethyl]-2-oxo-3H-pyrrolo[2,3-b]pyridin-1-yl]phenyl]-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid?
The InChIKey is XJDHCROZLNLSRV-SKROMONJSA-N. The full InChI is InChI=1S/C93H103N17O24S6/c1-91(2)76(105(56-135-91)138(123,124)66-13-7-31-94-50-66)82(111)100-71(86(115)116)47-59-19-25-62(26-20-59)108-79-69(16-10-34-97-79)70(85(108)114)55-133-44-43-132-54-65(134-46-45-130-40-38-104-75-18-12-36-99-81(75)110(90(104)122)64-29-23-61(24-30-64)49-73(88(119)120)102-84(113)78-93(5,6)137-58-107(78)140(127,128)68-15-9-33-96-52-68)53-131-42-41-129-39-37-103-74-17-11-35-98-80(74)109(89(103)121)63-27-21-60(22-28-63)48-72(87(117)118)101-83(112)77-92(3,4)136-57-106(77)139(125,126)67-14-8-32-95-51-67/h7-36,50-52,65,70-73,76-78H,37-49,53-58H2,1-6H3,(H,100,111)(H,101,112)(H,102,113)(H,115,116)(H,117,118)(H,119,120)/t65?,70?,71-,72-,73-,76+,77+,78+/m0/s1.
What are the key properties of (2S)-3-[4-[3-[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]ethoxymethyl]-2-oxo-3H-pyrrolo[2,3-b]pyridin-1-yl]phenyl]-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid?
(2S)-3-[4-[3-[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]ethoxymethyl]-2-oxo-3H-pyrrolo[2,3-b]pyridin-1-yl]phenyl]-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid has a molecular weight of 2035.34 g/mol, XLogP of 5.86, 46 rotatable bonds, 6 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[3-[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]ethoxymethyl]-2-oxo-3H-pyrrolo[2,3-b]pyridin-1-yl]phenyl]-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 58590030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).