(2S)-3-[4-[1-[2-[2-[2-[3-[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]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

C78H98N16O22S4 — CID 59664525

IUPAC(2S)-3-[4-[1-[2-[2-[2-[3-[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]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)NCCCOCCOCCCNC(=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/C78H98N16O22S4/c1-77(2)67(91(51-117-77)119(107,108)57-11-5-25-79-47-57)71(99)87-59(73(101)102)45-53-15-19-55(20-16-53)93-69-61(13-7-27-85-69)89(75(93)105)49-65(97)83-31-37-115-43-41-113-35-23-63(95)81-29-9-33-111-39-40-112-34-10-30-82-64(96)24-36-114-42-44-116-38-32-84-66(98)50-90-62-14-8-28-86-70(62)94(76(90)106)56-21-17-54(18-22-56)46-60(74(103)104)88-72(100)68-78(3,4)118-52-92(68)120(109,110)58-12-6-26-80-48-58/h5-8,11-22,25-28,47-48,59-60,67-68H,9-10,23-24,29-46,49-52H2,1-4H3,(H,81,95)(H,82,96)(H,83,97)(H,84,98)(H,87,99)(H,88,100)(H,101,102)(H,103,104)/t59-,60-,67+,68+/m0/s1
InChIKeyQQPPGLLXLRAOTA-RKDONHDASA-N
MW1740.00 g/mol
LogP1.61
Rot. Bonds49

About (2S)-3-[4-[1-[2-[2-[2-[3-[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]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-[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]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 59664525) has the molecular formula C78H98N16O22S4 and a molecular weight of 1740.00 g/mol. Its IUPAC name is (2S)-3-[4-[1-[2-[2-[2-[3-[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]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-[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]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 CID59664525
Molecular FormulaC78H98N16O22S4
Molecular Weight1740.00 g/mol
Exact Mass1738.59
IUPAC Name(2S)-3-[4-[1-[2-[2-[2-[3-[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]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)NCCCOCCOCCCNC(=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/C78H98N16O22S4/c1-77(2)67(91(51-117-77)119(107,108)57-11-5-25-79-47-57)71(99)87-59(73(101)102)45-53-15-19-55(20-16-53)93-69-61(13-7-27-85-69)89(75(93)105)49-65(97)83-31-37-115-43-41-113-35-23-63(95)81-29-9-33-111-39-40-112-34-10-30-82-64(96)24-36-114-42-44-116-38-32-84-66(98)50-90-62-14-8-28-86-70(62)94(76(90)106)56-21-17-54(18-22-56)46-60(74(103)104)88-72(100)68-78(3,4)118-52-92(68)120(109,110)58-12-6-26-80-48-58/h5-8,11-22,25-28,47-48,59-60,67-68H,9-10,23-24,29-46,49-52H2,1-4H3,(H,81,95)(H,82,96)(H,83,97)(H,84,98)(H,87,99)(H,88,100)(H,101,102)(H,103,104)/t59-,60-,67+,68+/m0/s1
InChIKeyQQPPGLLXLRAOTA-RKDONHDASA-N
XLogP1.61
TPSA484.76 Ų
H-Bond Donors8
H-Bond Acceptors30
Rotatable Bonds49
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001740.00
LogP ≤ 51.61
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1030

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-[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]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-[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]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-[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]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 59664525) is (2S)-3-[4-[1-[2-[2-[2-[3-[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]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-[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]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-[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]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)NCCCOCCOCCCNC(=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-[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]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 QQPPGLLXLRAOTA-RKDONHDASA-N. The full InChI is InChI=1S/C78H98N16O22S4/c1-77(2)67(91(51-117-77)119(107,108)57-11-5-25-79-47-57)71(99)87-59(73(101)102)45-53-15-19-55(20-16-53)93-69-61(13-7-27-85-69)89(75(93)105)49-65(97)83-31-37-115-43-41-113-35-23-63(95)81-29-9-33-111-39-40-112-34-10-30-82-64(96)24-36-114-42-44-116-38-32-84-66(98)50-90-62-14-8-28-86-70(62)94(76(90)106)56-21-17-54(18-22-56)46-60(74(103)104)88-72(100)68-78(3,4)118-52-92(68)120(109,110)58-12-6-26-80-48-58/h5-8,11-22,25-28,47-48,59-60,67-68H,9-10,23-24,29-46,49-52H2,1-4H3,(H,81,95)(H,82,96)(H,83,97)(H,84,98)(H,87,99)(H,88,100)(H,101,102)(H,103,104)/t59-,60-,67+,68+/m0/s1.
What are the key properties of (2S)-3-[4-[1-[2-[2-[2-[3-[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]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-[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]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 1740.00 g/mol, XLogP of 1.61, 49 rotatable bonds, 8 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[1-[2-[2-[2-[3-[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]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 59664525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).