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

C83H108N16O24S4 — CID 58590020

IUPAC(2S)-3-[4-[1-[2-[2-[2-[3-[3-[2-[3-[2-[3-[3-[2-[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]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]-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(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)O)cc4)c4ncccc43)c3cccnc32)cc1)C(=O)O
InChIInChI=1S/C83H108N16O24S4/c1-82(2)72(96(56-124-82)126(112,113)62-12-5-26-84-52-62)76(104)92-64(78(106)107)50-58-16-20-60(21-17-58)98-74-66(14-7-28-90-74)94(80(98)110)54-70(102)88-32-40-122-48-46-120-38-24-68(100)86-30-9-34-116-42-44-118-36-11-37-119-45-43-117-35-10-31-87-69(101)25-39-121-47-49-123-41-33-89-71(103)55-95-67-15-8-29-91-75(67)99(81(95)111)61-22-18-59(19-23-61)51-65(79(108)109)93-77(105)73-83(3,4)125-57-97(73)127(114,115)63-13-6-27-85-53-63/h5-8,12-23,26-29,52-53,64-65,72-73H,9-11,24-25,30-51,54-57H2,1-4H3,(H,86,100)(H,87,101)(H,88,102)(H,89,103)(H,92,104)(H,93,105)(H,106,107)(H,108,109)/t64-,65-,72+,73+/m0/s1
InChIKeyILROAHYXEOIAIY-PWTOGMQASA-N
MW1842.13 g/mol
LogP2.03
Rot. Bonds56

About (2S)-3-[4-[1-[2-[2-[2-[3-[3-[2-[3-[2-[3-[3-[2-[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]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]-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-[3-[2-[3-[2-[3-[3-[2-[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]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]-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid (PubChem CID 58590020) has the molecular formula C83H108N16O24S4 and a molecular weight of 1842.13 g/mol. Its IUPAC name is (2S)-3-[4-[1-[2-[2-[2-[3-[3-[2-[3-[2-[3-[3-[2-[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]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]-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-[3-[2-[3-[2-[3-[3-[2-[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]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]-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid
PubChem CID58590020
Molecular FormulaC83H108N16O24S4
Molecular Weight1842.13 g/mol
Exact Mass1840.66
IUPAC Name(2S)-3-[4-[1-[2-[2-[2-[3-[3-[2-[3-[2-[3-[3-[2-[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]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]-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(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)O)cc4)c4ncccc43)c3cccnc32)cc1)C(=O)O
InChIInChI=1S/C83H108N16O24S4/c1-82(2)72(96(56-124-82)126(112,113)62-12-5-26-84-52-62)76(104)92-64(78(106)107)50-58-16-20-60(21-17-58)98-74-66(14-7-28-90-74)94(80(98)110)54-70(102)88-32-40-122-48-46-120-38-24-68(100)86-30-9-34-116-42-44-118-36-11-37-119-45-43-117-35-10-31-87-69(101)25-39-121-47-49-123-41-33-89-71(103)55-95-67-15-8-29-91-75(67)99(81(95)111)61-22-18-59(19-23-61)51-65(79(108)109)93-77(105)73-83(3,4)125-57-97(73)127(114,115)63-13-6-27-85-53-63/h5-8,12-23,26-29,52-53,64-65,72-73H,9-11,24-25,30-51,54-57H2,1-4H3,(H,86,100)(H,87,101)(H,88,102)(H,89,103)(H,92,104)(H,93,105)(H,106,107)(H,108,109)/t64-,65-,72+,73+/m0/s1
InChIKeyILROAHYXEOIAIY-PWTOGMQASA-N
XLogP2.03
TPSA503.22 Ų
H-Bond Donors8
H-Bond Acceptors32
Rotatable Bonds56
Heavy Atoms127
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001842.13
LogP ≤ 52.03
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

Analyze (2S)-3-[4-[1-[2-[2-[2-[3-[3-[2-[3-[2-[3-[3-[2-[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]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]-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-[3-[2-[3-[2-[3-[3-[2-[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]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]-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-[3-[2-[3-[2-[3-[3-[2-[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]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]-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid (CID 58590020) is (2S)-3-[4-[1-[2-[2-[2-[3-[3-[2-[3-[2-[3-[3-[2-[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]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]-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-[3-[2-[3-[2-[3-[3-[2-[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]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]-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-[3-[2-[3-[2-[3-[3-[2-[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]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]-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(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)O)cc4)c4ncccc43)c3cccnc32)cc1)C(=O)O.
What is the InChIKey of (2S)-3-[4-[1-[2-[2-[2-[3-[3-[2-[3-[2-[3-[3-[2-[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]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]-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid?
The InChIKey is ILROAHYXEOIAIY-PWTOGMQASA-N. The full InChI is InChI=1S/C83H108N16O24S4/c1-82(2)72(96(56-124-82)126(112,113)62-12-5-26-84-52-62)76(104)92-64(78(106)107)50-58-16-20-60(21-17-58)98-74-66(14-7-28-90-74)94(80(98)110)54-70(102)88-32-40-122-48-46-120-38-24-68(100)86-30-9-34-116-42-44-118-36-11-37-119-45-43-117-35-10-31-87-69(101)25-39-121-47-49-123-41-33-89-71(103)55-95-67-15-8-29-91-75(67)99(81(95)111)61-22-18-59(19-23-61)51-65(79(108)109)93-77(105)73-83(3,4)125-57-97(73)127(114,115)63-13-6-27-85-53-63/h5-8,12-23,26-29,52-53,64-65,72-73H,9-11,24-25,30-51,54-57H2,1-4H3,(H,86,100)(H,87,101)(H,88,102)(H,89,103)(H,92,104)(H,93,105)(H,106,107)(H,108,109)/t64-,65-,72+,73+/m0/s1.
What are the key properties of (2S)-3-[4-[1-[2-[2-[2-[3-[3-[2-[3-[2-[3-[3-[2-[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]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]-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-[3-[2-[3-[2-[3-[3-[2-[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]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]-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid has a molecular weight of 1842.13 g/mol, XLogP of 2.03, 56 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[1-[2-[2-[2-[3-[3-[2-[3-[2-[3-[3-[2-[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]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]-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 58590020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).