(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-1,3-thiazolidine-4-carbonyl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]-2,2-bis[2-[3-[3-[2-[2-[[2-[3-[4-[(2S)-2-carboxy-2-[[(4R)-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]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid

C145H200N28O40S4 — CID 58011160

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-1,3-thiazolidine-4-carbonyl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]-2,2-bis[2-[3-[3-[2-[2-[[2-[3-[4-[(2S)-2-carboxy-2-[[(4R)-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]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-[[(4R)-5,5-dimethyl-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-1,3-thiazolidine-4-carbonyl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]-2,2-bis[2-[3-[3-[2-[2-[[2-[3-[4-[(2S)-2-carboxy-2-[[(4R)-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]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid (PubChem CID 58011160) has the molecular formula C145H200N28O40S4 and a molecular weight of 3103.62 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-1,3-thiazolidine-4-carbonyl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]-2,2-bis[2-[3-[3-[2-[2-[[2-[3-[4-[(2S)-2-carboxy-2-[[(4R)-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]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-[[(4R)-5,5-dimethyl-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-1,3-thiazolidine-4-carbonyl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]-2,2-bis[2-[3-[3-[2-[2-[[2-[3-[4-[(2S)-2-carboxy-2-[[(4R)-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]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid
• PubChem CID: 58011160
• Molecular Formula: C145H200N28O40S4
• Molecular Weight: 3103.62 g/mol
• Exact Mass: 3101.34
• 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-1,3-thiazolidine-4-carbonyl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]-2,2-bis[2-[3-[3-[2-[2-[[2-[3-[4-[(2S)-2-carboxy-2-[[(4R)-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]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid
• SMILES: CC1(C)SCN[C@@H]1C(=O)N[C@@H](Cc1ccc(-n2c(=O)n(CC(=O)NCCOCCOCCC(=O)NCCCOCCOCC(COCCOCCCNC(=O)CCOCCOCCNC(=O)Cn3c(=O)n(-c4ccc(C[C@H](NC(=O)[C@H]5NCSC5(C)C)C(=O)O)cc4)c4ncccc43)(COCCOCCCNC(=O)CCOCCOCCNC(=O)Cn3c(=O)n(-c4ccc(C[C@H](NC(=O)[C@H]5NCSC5(C)C)C(=O)O)cc4)c4ncccc43)COCCOCCCNC(=O)CCOCCOCCNC(=O)Cn3c(=O)n(-c4ccc(C[C@H](NC(=O)[C@H]5NCSC5(C)C)C(=O)O)cc4)c4ncccc43)c3cccnc32)cc1)C(=O)O
• InChI: InChI=1S/C145H200N28O40S4/c1-141(2)121(158-93-214-141)129(182)162-105(133(186)187)81-97-21-29-101(30-22-97)170-125-109(17-9-41-154-125)166(137(170)194)85-117(178)150-49-61-206-69-65-202-57-37-113(174)146-45-13-53-198-73-77-210-89-145(90-211-78-74-199-54-14-46-147-114(175)38-58-203-66-70-207-62-50-151-118(179)86-167-110-18-10-42-155-126(110)171(138(167)195)102-31-23-98(24-32-102)82-106(134(188)189)163-130(183)122-142(3,4)215-94-159-122,91-212-79-75-200-55-15-47-148-115(176)39-59-204-67-71-208-63-51-152-119(180)87-168-111-19-11-43-156-127(111)172(139(168)196)103-33-25-99(26-34-103)83-107(135(190)191)164-131(184)123-143(5,6)216-95-160-123)92-213-80-76-201-56-16-48-149-116(177)40-60-205-68-72-209-64-52-153-120(181)88-169-112-20-12-44-157-128(112)173(140(169)197)104-35-27-100(28-36-104)84-108(136(192)193)165-132(185)124-144(7,8)217-96-161-124/h9-12,17-36,41-44,105-108,121-124,158-161H,13-16,37-40,45-96H2,1-8H3,(H,146,174)(H,147,175)(H,148,176)(H,149,177)(H,150,178)(H,151,179)(H,152,180)(H,153,181)(H,162,182)(H,163,183)(H,164,184)(H,165,185)(H,186,187)(H,188,189)(H,190,191)(H,192,193)/t105-,106-,107-,108-,121+,122+,123+,124+/m0/s1
• InChIKey: WLQZBBVLGSUSEV-YKNWLFGBSA-N
• XLogP: 1.30
• TPSA: 853.48 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 56
• Rotatable Bonds: 104
• Heavy Atoms: 217
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3103.62
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	20
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 (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-1,3-thiazolidine-4-carbonyl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]-2,2-bis[2-[3-[3-[2-[2-[[2-[3-[4-[(2S)-2-carboxy-2-[[(4R)-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]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-[[(4R)-5,5-dimethyl-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-1,3-thiazolidine-4-carbonyl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]-2,2-bis[2-[3-[3-[2-[2-[[2-[3-[4-[(2S)-2-carboxy-2-[[(4R)-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]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid (CID 58011160) 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-1,3-thiazolidine-4-carbonyl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]-2,2-bis[2-[3-[3-[2-[2-[[2-[3-[4-[(2S)-2-carboxy-2-[[(4R)-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]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-[[(4R)-5,5-dimethyl-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-1,3-thiazolidine-4-carbonyl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]-2,2-bis[2-[3-[3-[2-[2-[[2-[3-[4-[(2S)-2-carboxy-2-[[(4R)-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]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-[[(4R)-5,5-dimethyl-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-1,3-thiazolidine-4-carbonyl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]-2,2-bis[2-[3-[3-[2-[2-[[2-[3-[4-[(2S)-2-carboxy-2-[[(4R)-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]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid is CC1(C)SCN[C@@H]1C(=O)N[C@@H](Cc1ccc(-n2c(=O)n(CC(=O)NCCOCCOCCC(=O)NCCCOCCOCC(COCCOCCCNC(=O)CCOCCOCCNC(=O)Cn3c(=O)n(-c4ccc(C[C@H](NC(=O)[C@H]5NCSC5(C)C)C(=O)O)cc4)c4ncccc43)(COCCOCCCNC(=O)CCOCCOCCNC(=O)Cn3c(=O)n(-c4ccc(C[C@H](NC(=O)[C@H]5NCSC5(C)C)C(=O)O)cc4)c4ncccc43)COCCOCCCNC(=O)CCOCCOCCNC(=O)Cn3c(=O)n(-c4ccc(C[C@H](NC(=O)[C@H]5NCSC5(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-1,3-thiazolidine-4-carbonyl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]-2,2-bis[2-[3-[3-[2-[2-[[2-[3-[4-[(2S)-2-carboxy-2-[[(4R)-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]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid?

The InChIKey is WLQZBBVLGSUSEV-YKNWLFGBSA-N. The full InChI is InChI=1S/C145H200N28O40S4/c1-141(2)121(158-93-214-141)129(182)162-105(133(186)187)81-97-21-29-101(30-22-97)170-125-109(17-9-41-154-125)166(137(170)194)85-117(178)150-49-61-206-69-65-202-57-37-113(174)146-45-13-53-198-73-77-210-89-145(90-211-78-74-199-54-14-46-147-114(175)38-58-203-66-70-207-62-50-151-118(179)86-167-110-18-10-42-155-126(110)171(138(167)195)102-31-23-98(24-32-102)82-106(134(188)189)163-130(183)122-142(3,4)215-94-159-122,91-212-79-75-200-55-15-47-148-115(176)39-59-204-67-71-208-63-51-152-119(180)87-168-111-19-11-43-156-127(111)172(139(168)196)103-33-25-99(26-34-103)83-107(135(190)191)164-131(184)123-143(5,6)216-95-160-123)92-213-80-76-201-56-16-48-149-116(177)40-60-205-68-72-209-64-52-153-120(181)88-169-112-20-12-44-157-128(112)173(140(169)197)104-35-27-100(28-36-104)84-108(136(192)193)165-132(185)124-144(7,8)217-96-161-124/h9-12,17-36,41-44,105-108,121-124,158-161H,13-16,37-40,45-96H2,1-8H3,(H,146,174)(H,147,175)(H,148,176)(H,149,177)(H,150,178)(H,151,179)(H,152,180)(H,153,181)(H,162,182)(H,163,183)(H,164,184)(H,165,185)(H,186,187)(H,188,189)(H,190,191)(H,192,193)/t105-,106-,107-,108-,121+,122+,123+,124+/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-1,3-thiazolidine-4-carbonyl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]-2,2-bis[2-[3-[3-[2-[2-[[2-[3-[4-[(2S)-2-carboxy-2-[[(4R)-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]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-[[(4R)-5,5-dimethyl-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-1,3-thiazolidine-4-carbonyl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]-2,2-bis[2-[3-[3-[2-[2-[[2-[3-[4-[(2S)-2-carboxy-2-[[(4R)-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]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid has a molecular weight of 3103.62 g/mol, XLogP of 1.30, 104 rotatable bonds, 20 hydrogen bond donors, and 56 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-1,3-thiazolidine-4-carbonyl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]-2,2-bis[2-[3-[3-[2-[2-[[2-[3-[4-[(2S)-2-carboxy-2-[[(4R)-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]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 58011160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).