(2S)-3-[4-[1-[2-[2-[2-[3-[3-[2-[3-[3-[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]amino]-2-oxoethoxy]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-1,3-thiazolidine-4-carbonyl]amino]propanoic acid

C66H88N14O18S2 — CID 58011185

About (2S)-3-[4-[1-[2-[2-[2-[3-[3-[2-[3-[3-[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]amino]-2-oxoethoxy]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-1,3-thiazolidine-4-carbonyl]amino]propanoic acid

(2S)-3-[4-[1-[2-[2-[2-[3-[3-[2-[3-[3-[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]amino]-2-oxoethoxy]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-1,3-thiazolidine-4-carbonyl]amino]propanoic acid (PubChem CID 58011185) has the molecular formula C66H88N14O18S2 and a molecular weight of 1429.64 g/mol. Its IUPAC name is (2S)-3-[4-[1-[2-[2-[2-[3-[3-[2-[3-[3-[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]amino]-2-oxoethoxy]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-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-[[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]amino]-2-oxoethoxy]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-1,3-thiazolidine-4-carbonyl]amino]propanoic acid
• PubChem CID: 58011185
• Molecular Formula: C66H88N14O18S2
• Molecular Weight: 1429.64 g/mol
• Exact Mass: 1428.58
• IUPAC Name: (2S)-3-[4-[1-[2-[2-[2-[3-[3-[2-[3-[3-[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]amino]-2-oxoethoxy]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-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)NCCCOCCOCCCNC(=O)CCOCCOCC(=O)Nn3c(=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/C66H88N14O18S2/c1-65(2)55(72-41-99-65)59(85)74-47(61(87)88)37-43-11-15-45(16-12-43)78-57-49(9-5-21-70-57)77(63(78)91)39-53(83)69-25-30-97-34-33-95-28-19-51(81)67-23-7-26-93-31-32-94-27-8-24-68-52(82)20-29-96-35-36-98-40-54(84)76-80-50-10-6-22-71-58(50)79(64(80)92)46-17-13-44(14-18-46)38-48(62(89)90)75-60(86)56-66(3,4)100-42-73-56/h5-6,9-18,21-22,47-48,55-56,72-73H,7-8,19-20,23-42H2,1-4H3,(H,67,81)(H,68,82)(H,69,83)(H,74,85)(H,75,86)(H,76,84)(H,87,88)(H,89,90)/t47-,48-,55+,56+/m0/s1
• InChIKey: HDNLTCKCEYPMOF-PWOGTZKDSA-N
• XLogP: 0.57
• TPSA: 408.28 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 26
• Rotatable Bonds: 43
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1429.64
LogP ≤ 5	0.57
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	26

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-[3-[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]amino]-2-oxoethoxy]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-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-[[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]amino]-2-oxoethoxy]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-1,3-thiazolidine-4-carbonyl]amino]propanoic acid (CID 58011185) is (2S)-3-[4-[1-[2-[2-[2-[3-[3-[2-[3-[3-[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]amino]-2-oxoethoxy]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-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-[[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]amino]-2-oxoethoxy]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-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-[[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]amino]-2-oxoethoxy]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-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)NCCCOCCOCCCNC(=O)CCOCCOCC(=O)Nn3c(=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-[3-[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]amino]-2-oxoethoxy]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-1,3-thiazolidine-4-carbonyl]amino]propanoic acid?

The InChIKey is HDNLTCKCEYPMOF-PWOGTZKDSA-N. The full InChI is InChI=1S/C66H88N14O18S2/c1-65(2)55(72-41-99-65)59(85)74-47(61(87)88)37-43-11-15-45(16-12-43)78-57-49(9-5-21-70-57)77(63(78)91)39-53(83)69-25-30-97-34-33-95-28-19-51(81)67-23-7-26-93-31-32-94-27-8-24-68-52(82)20-29-96-35-36-98-40-54(84)76-80-50-10-6-22-71-58(50)79(64(80)92)46-17-13-44(14-18-46)38-48(62(89)90)75-60(86)56-66(3,4)100-42-73-56/h5-6,9-18,21-22,47-48,55-56,72-73H,7-8,19-20,23-42H2,1-4H3,(H,67,81)(H,68,82)(H,69,83)(H,74,85)(H,75,86)(H,76,84)(H,87,88)(H,89,90)/t47-,48-,55+,56+/m0/s1.

What are the key properties of (2S)-3-[4-[1-[2-[2-[2-[3-[3-[2-[3-[3-[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]amino]-2-oxoethoxy]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-1,3-thiazolidine-4-carbonyl]amino]propanoic acid?

(2S)-3-[4-[1-[2-[2-[2-[3-[3-[2-[3-[3-[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]amino]-2-oxoethoxy]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-1,3-thiazolidine-4-carbonyl]amino]propanoic acid has a molecular weight of 1429.64 g/mol, XLogP of 0.57, 43 rotatable bonds, 10 hydrogen bond donors, and 26 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-[[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]amino]-2-oxoethoxy]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-1,3-thiazolidine-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 58011185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).