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

C147H202N26O40S4 — CID 58091020

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

(2R)-2-[[4-[1-[2-[2-[2-[3-[3-[2-[2,2-bis[2-[3-[3-[2-[2-[[2-[3-[4-[(2S)-2-carboxy-2-[(5,5-dimethyl-1,3-thiazolidine-4-carbonyl)amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxymethyl]-3-[2-[3-[3-[2-[2-[[2-[3-[4-[(2R)-2-carboxy-4-(5,5-dimethyl-1,3-thiazolidin-4-yl)-4-oxobutyl]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]methyl]-4-(5,5-dimethyl-1,3-thiazolidin-4-yl)-4-oxobutanoic acid (PubChem CID 58091020) has the molecular formula C147H202N26O40S4 and a molecular weight of 3101.64 g/mol. Its IUPAC name is (2R)-2-[[4-[1-[2-[2-[2-[3-[3-[2-[2,2-bis[2-[3-[3-[2-[2-[[2-[3-[4-[(2S)-2-carboxy-2-[(5,5-dimethyl-1,3-thiazolidine-4-carbonyl)amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxymethyl]-3-[2-[3-[3-[2-[2-[[2-[3-[4-[(2R)-2-carboxy-4-(5,5-dimethyl-1,3-thiazolidin-4-yl)-4-oxobutyl]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]methyl]-4-(5,5-dimethyl-1,3-thiazolidin-4-yl)-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[4-[1-[2-[2-[2-[3-[3-[2-[2,2-bis[2-[3-[3-[2-[2-[[2-[3-[4-[(2S)-2-carboxy-2-[(5,5-dimethyl-1,3-thiazolidine-4-carbonyl)amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxymethyl]-3-[2-[3-[3-[2-[2-[[2-[3-[4-[(2R)-2-carboxy-4-(5,5-dimethyl-1,3-thiazolidin-4-yl)-4-oxobutyl]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]methyl]-4-(5,5-dimethyl-1,3-thiazolidin-4-yl)-4-oxobutanoic acid
• PubChem CID: 58091020
• Molecular Formula: C147H202N26O40S4
• Molecular Weight: 3101.64 g/mol
• Exact Mass: 3099.35
• IUPAC Name: (2R)-2-[[4-[1-[2-[2-[2-[3-[3-[2-[2,2-bis[2-[3-[3-[2-[2-[[2-[3-[4-[(2S)-2-carboxy-2-[(5,5-dimethyl-1,3-thiazolidine-4-carbonyl)amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxymethyl]-3-[2-[3-[3-[2-[2-[[2-[3-[4-[(2R)-2-carboxy-4-(5,5-dimethyl-1,3-thiazolidin-4-yl)-4-oxobutyl]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]methyl]-4-(5,5-dimethyl-1,3-thiazolidin-4-yl)-4-oxobutanoic acid
• SMILES: CC1(C)SCNC1C(=O)C[C@@H](Cc1ccc(-n2c(=O)n(CC(=O)NCCOCCOCCC(=O)NCCCOCCOCC(COCCOCCCNC(=O)CCOCCOCCNC(=O)Cn3c(=O)n(-c4ccc(C[C@H](CC(=O)C5NCSC5(C)C)C(=O)O)cc4)c4ncccc43)(COCCOCCCNC(=O)CCOCCOCCNC(=O)Cn3c(=O)n(-c4ccc(C[C@H](NC(=O)C5NCSC5(C)C)C(=O)O)cc4)c4ncccc43)COCCOCCCNC(=O)CCOCCOCCNC(=O)Cn3c(=O)n(-c4ccc(C[C@H](NC(=O)C5NCSC5(C)C)C(=O)O)cc4)c4ncccc43)c3cccnc32)cc1)C(=O)O
• InChI: InChI=1S/C147H202N26O40S4/c1-143(2)125(160-95-214-143)115(174)85-103(135(186)187)81-99-21-29-105(30-22-99)170-129-111(17-9-41-156-129)166(139(170)194)87-121(180)152-49-61-206-69-65-202-57-37-117(176)148-45-13-53-198-73-77-210-91-147(92-211-78-74-199-54-14-46-149-118(177)38-58-203-66-70-207-62-50-153-122(181)88-167-112-18-10-42-157-130(112)171(140(167)195)106-31-23-100(24-32-106)82-104(136(188)189)86-116(175)126-144(3,4)215-96-161-126,93-212-79-75-200-55-15-47-150-119(178)39-59-204-67-71-208-63-51-154-123(182)89-168-113-19-11-43-158-131(113)172(141(168)196)107-33-25-101(26-34-107)83-109(137(190)191)164-133(184)127-145(5,6)216-97-162-127)94-213-80-76-201-56-16-48-151-120(179)40-60-205-68-72-209-64-52-155-124(183)90-169-114-20-12-44-159-132(114)173(142(169)197)108-35-27-102(28-36-108)84-110(138(192)193)165-134(185)128-146(7,8)217-98-163-128/h9-12,17-36,41-44,103-104,109-110,125-128,160-163H,13-16,37-40,45-98H2,1-8H3,(H,148,176)(H,149,177)(H,150,178)(H,151,179)(H,152,180)(H,153,181)(H,154,182)(H,155,183)(H,164,184)(H,165,185)(H,186,187)(H,188,189)(H,190,191)(H,192,193)/t103-,104-,109+,110+,125?,126?,127?,128?,147?/m1/s1
• InChIKey: PEXRWMQAQBNESW-FMBBAPFMSA-N
• XLogP: 3.49
• TPSA: 829.42 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 56
• Rotatable Bonds: 106
• Heavy Atoms: 217
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3101.64
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	56

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

The IUPAC name of (2R)-2-[[4-[1-[2-[2-[2-[3-[3-[2-[2,2-bis[2-[3-[3-[2-[2-[[2-[3-[4-[(2S)-2-carboxy-2-[(5,5-dimethyl-1,3-thiazolidine-4-carbonyl)amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxymethyl]-3-[2-[3-[3-[2-[2-[[2-[3-[4-[(2R)-2-carboxy-4-(5,5-dimethyl-1,3-thiazolidin-4-yl)-4-oxobutyl]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]methyl]-4-(5,5-dimethyl-1,3-thiazolidin-4-yl)-4-oxobutanoic acid (CID 58091020) is (2R)-2-[[4-[1-[2-[2-[2-[3-[3-[2-[2,2-bis[2-[3-[3-[2-[2-[[2-[3-[4-[(2S)-2-carboxy-2-[(5,5-dimethyl-1,3-thiazolidine-4-carbonyl)amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxymethyl]-3-[2-[3-[3-[2-[2-[[2-[3-[4-[(2R)-2-carboxy-4-(5,5-dimethyl-1,3-thiazolidin-4-yl)-4-oxobutyl]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]methyl]-4-(5,5-dimethyl-1,3-thiazolidin-4-yl)-4-oxobutanoic acid.

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

The canonical SMILES for (2R)-2-[[4-[1-[2-[2-[2-[3-[3-[2-[2,2-bis[2-[3-[3-[2-[2-[[2-[3-[4-[(2S)-2-carboxy-2-[(5,5-dimethyl-1,3-thiazolidine-4-carbonyl)amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxymethyl]-3-[2-[3-[3-[2-[2-[[2-[3-[4-[(2R)-2-carboxy-4-(5,5-dimethyl-1,3-thiazolidin-4-yl)-4-oxobutyl]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]methyl]-4-(5,5-dimethyl-1,3-thiazolidin-4-yl)-4-oxobutanoic acid is CC1(C)SCNC1C(=O)C[C@@H](Cc1ccc(-n2c(=O)n(CC(=O)NCCOCCOCCC(=O)NCCCOCCOCC(COCCOCCCNC(=O)CCOCCOCCNC(=O)Cn3c(=O)n(-c4ccc(C[C@H](CC(=O)C5NCSC5(C)C)C(=O)O)cc4)c4ncccc43)(COCCOCCCNC(=O)CCOCCOCCNC(=O)Cn3c(=O)n(-c4ccc(C[C@H](NC(=O)C5NCSC5(C)C)C(=O)O)cc4)c4ncccc43)COCCOCCCNC(=O)CCOCCOCCNC(=O)Cn3c(=O)n(-c4ccc(C[C@H](NC(=O)C5NCSC5(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-[3-[2-[2,2-bis[2-[3-[3-[2-[2-[[2-[3-[4-[(2S)-2-carboxy-2-[(5,5-dimethyl-1,3-thiazolidine-4-carbonyl)amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxymethyl]-3-[2-[3-[3-[2-[2-[[2-[3-[4-[(2R)-2-carboxy-4-(5,5-dimethyl-1,3-thiazolidin-4-yl)-4-oxobutyl]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]methyl]-4-(5,5-dimethyl-1,3-thiazolidin-4-yl)-4-oxobutanoic acid?

The InChIKey is PEXRWMQAQBNESW-FMBBAPFMSA-N. The full InChI is InChI=1S/C147H202N26O40S4/c1-143(2)125(160-95-214-143)115(174)85-103(135(186)187)81-99-21-29-105(30-22-99)170-129-111(17-9-41-156-129)166(139(170)194)87-121(180)152-49-61-206-69-65-202-57-37-117(176)148-45-13-53-198-73-77-210-91-147(92-211-78-74-199-54-14-46-149-118(177)38-58-203-66-70-207-62-50-153-122(181)88-167-112-18-10-42-157-130(112)171(140(167)195)106-31-23-100(24-32-106)82-104(136(188)189)86-116(175)126-144(3,4)215-96-161-126,93-212-79-75-200-55-15-47-150-119(178)39-59-204-67-71-208-63-51-154-123(182)89-168-113-19-11-43-158-131(113)172(141(168)196)107-33-25-101(26-34-107)83-109(137(190)191)164-133(184)127-145(5,6)216-97-162-127)94-213-80-76-201-56-16-48-151-120(179)40-60-205-68-72-209-64-52-155-124(183)90-169-114-20-12-44-159-132(114)173(142(169)197)108-35-27-102(28-36-108)84-110(138(192)193)165-134(185)128-146(7,8)217-98-163-128/h9-12,17-36,41-44,103-104,109-110,125-128,160-163H,13-16,37-40,45-98H2,1-8H3,(H,148,176)(H,149,177)(H,150,178)(H,151,179)(H,152,180)(H,153,181)(H,154,182)(H,155,183)(H,164,184)(H,165,185)(H,186,187)(H,188,189)(H,190,191)(H,192,193)/t103-,104-,109+,110+,125?,126?,127?,128?,147?/m1/s1.

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

(2R)-2-[[4-[1-[2-[2-[2-[3-[3-[2-[2,2-bis[2-[3-[3-[2-[2-[[2-[3-[4-[(2S)-2-carboxy-2-[(5,5-dimethyl-1,3-thiazolidine-4-carbonyl)amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxymethyl]-3-[2-[3-[3-[2-[2-[[2-[3-[4-[(2R)-2-carboxy-4-(5,5-dimethyl-1,3-thiazolidin-4-yl)-4-oxobutyl]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]methyl]-4-(5,5-dimethyl-1,3-thiazolidin-4-yl)-4-oxobutanoic acid has a molecular weight of 3101.64 g/mol, XLogP of 3.49, 106 rotatable bonds, 18 hydrogen bond donors, and 56 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[4-[1-[2-[2-[2-[3-[3-[2-[2,2-bis[2-[3-[3-[2-[2-[[2-[3-[4-[(2S)-2-carboxy-2-[(5,5-dimethyl-1,3-thiazolidine-4-carbonyl)amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxymethyl]-3-[2-[3-[3-[2-[2-[[2-[3-[4-[(2R)-2-carboxy-4-(5,5-dimethyl-1,3-thiazolidin-4-yl)-4-oxobutyl]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]methyl]-4-(5,5-dimethyl-1,3-thiazolidin-4-yl)-4-oxobutanoic acid is sourced from PubChem (CID 58091020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).