(2S)-3-[4-[1-[5-[2-[7-[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]-3-oxoheptoxy]ethoxy]-2-oxopentyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid

C70H94N12O18S2 — CID 58091022

IUPAC(2S)-3-[4-[1-[5-[2-[7-[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]-3-oxoheptoxy]ethoxy]-2-oxopentyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid
SMILESCC1(C)SCN[C@@H]1C(=O)N[C@@H](Cc1ccc(-n2c(=O)n(CC(=O)CCCOCCOCCC(=O)CCCCOCCOCCCNC(=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
InChIInChI=1S/C70H94N12O18S2/c1-69(2)59(75-45-101-69)63(87)77-53(65(89)90)41-47-15-19-49(20-16-47)81-61-55(13-7-25-73-61)79(67(81)93)43-52(84)12-9-30-96-37-38-98-32-23-51(83)11-5-6-29-95-35-36-97-31-10-27-71-57(85)24-33-99-39-40-100-34-28-72-58(86)44-80-56-14-8-26-74-62(56)82(68(80)94)50-21-17-48(18-22-50)42-54(66(91)92)78-64(88)60-70(3,4)102-46-76-60/h7-8,13-22,25-26,53-54,59-60,75-76H,5-6,9-12,23-24,27-46H2,1-4H3,(H,71,85)(H,72,86)(H,77,87)(H,78,88)(H,89,90)(H,91,92)/t53-,54-,59+,60+/m0/s1
InChIKeyGJGBUNVCULOTJF-OHGMTRBYSA-N
MW1455.72 g/mol
LogP3.09
Rot. Bonds47

About (2S)-3-[4-[1-[5-[2-[7-[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]-3-oxoheptoxy]ethoxy]-2-oxopentyl]-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-[5-[2-[7-[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]-3-oxoheptoxy]ethoxy]-2-oxopentyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid (PubChem CID 58091022) has the molecular formula C70H94N12O18S2 and a molecular weight of 1455.72 g/mol. Its IUPAC name is (2S)-3-[4-[1-[5-[2-[7-[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]-3-oxoheptoxy]ethoxy]-2-oxopentyl]-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-[5-[2-[7-[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]-3-oxoheptoxy]ethoxy]-2-oxopentyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid
PubChem CID58091022
Molecular FormulaC70H94N12O18S2
Molecular Weight1455.72 g/mol
Exact Mass1454.63
IUPAC Name(2S)-3-[4-[1-[5-[2-[7-[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]-3-oxoheptoxy]ethoxy]-2-oxopentyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid
SMILESCC1(C)SCN[C@@H]1C(=O)N[C@@H](Cc1ccc(-n2c(=O)n(CC(=O)CCCOCCOCCC(=O)CCCCOCCOCCCNC(=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
InChIInChI=1S/C70H94N12O18S2/c1-69(2)59(75-45-101-69)63(87)77-53(65(89)90)41-47-15-19-49(20-16-47)81-61-55(13-7-25-73-61)79(67(81)93)43-52(84)12-9-30-96-37-38-98-32-23-51(83)11-5-6-29-95-35-36-97-31-10-27-71-57(85)24-33-99-39-40-100-34-28-72-58(86)44-80-56-14-8-26-74-62(56)82(68(80)94)50-21-17-48(18-22-50)42-54(66(91)92)78-64(88)60-70(3,4)102-46-76-60/h7-8,13-22,25-26,53-54,59-60,75-76H,5-6,9-12,23-24,27-46H2,1-4H3,(H,71,85)(H,72,86)(H,77,87)(H,78,88)(H,89,90)(H,91,92)/t53-,54-,59+,60+/m0/s1
InChIKeyGJGBUNVCULOTJF-OHGMTRBYSA-N
XLogP3.09
TPSA384.22 Ų
H-Bond Donors8
H-Bond Acceptors26
Rotatable Bonds47
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001455.72
LogP ≤ 53.09
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze (2S)-3-[4-[1-[5-[2-[7-[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]-3-oxoheptoxy]ethoxy]-2-oxopentyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[1-[5-[2-[7-[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]-3-oxoheptoxy]ethoxy]-2-oxopentyl]-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-[5-[2-[7-[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]-3-oxoheptoxy]ethoxy]-2-oxopentyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid (CID 58091022) is (2S)-3-[4-[1-[5-[2-[7-[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]-3-oxoheptoxy]ethoxy]-2-oxopentyl]-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-[5-[2-[7-[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]-3-oxoheptoxy]ethoxy]-2-oxopentyl]-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-[5-[2-[7-[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]-3-oxoheptoxy]ethoxy]-2-oxopentyl]-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)CCCOCCOCCC(=O)CCCCOCCOCCCNC(=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-[5-[2-[7-[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]-3-oxoheptoxy]ethoxy]-2-oxopentyl]-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 GJGBUNVCULOTJF-OHGMTRBYSA-N. The full InChI is InChI=1S/C70H94N12O18S2/c1-69(2)59(75-45-101-69)63(87)77-53(65(89)90)41-47-15-19-49(20-16-47)81-61-55(13-7-25-73-61)79(67(81)93)43-52(84)12-9-30-96-37-38-98-32-23-51(83)11-5-6-29-95-35-36-97-31-10-27-71-57(85)24-33-99-39-40-100-34-28-72-58(86)44-80-56-14-8-26-74-62(56)82(68(80)94)50-21-17-48(18-22-50)42-54(66(91)92)78-64(88)60-70(3,4)102-46-76-60/h7-8,13-22,25-26,53-54,59-60,75-76H,5-6,9-12,23-24,27-46H2,1-4H3,(H,71,85)(H,72,86)(H,77,87)(H,78,88)(H,89,90)(H,91,92)/t53-,54-,59+,60+/m0/s1.
What are the key properties of (2S)-3-[4-[1-[5-[2-[7-[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]-3-oxoheptoxy]ethoxy]-2-oxopentyl]-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-[5-[2-[7-[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]-3-oxoheptoxy]ethoxy]-2-oxopentyl]-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 1455.72 g/mol, XLogP of 3.09, 47 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[1-[5-[2-[7-[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]-3-oxoheptoxy]ethoxy]-2-oxopentyl]-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 58091022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).