(2S)-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[2-[2-[2-[2-[2-[[6-[[2-(1-methyl-6-oxopyridazin-3-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C55H60N8O11S — CID 167272222

About (2S)-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[2-[2-[2-[2-[2-[[6-[[2-(1-methyl-6-oxopyridazin-3-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[2-[2-[2-[2-[2-[[6-[[2-(1-methyl-6-oxopyridazin-3-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 167272222) has the molecular formula C55H60N8O11S and a molecular weight of 1041.20 g/mol. Its IUPAC name is (2S)-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[2-[2-[2-[2-[2-[[6-[[2-(1-methyl-6-oxopyridazin-3-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[2-[2-[2-[2-[2-[[6-[[2-(1-methyl-6-oxopyridazin-3-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 167272222
• Molecular Formula: C55H60N8O11S
• Molecular Weight: 1041.20 g/mol
• Exact Mass: 1040.41
• IUPAC Name: (2S)-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[2-[2-[2-[2-[2-[[6-[[2-(1-methyl-6-oxopyridazin-3-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)N2Cc3ccccc3C2=O)c(OCCOCCOCCOCCOc2ccc(COc3ccc4oc(-c5ccc(=O)n(C)n5)nc4c3)nc2)c1
• InChI: InChI=1S/C55H60N8O11S/c1-35(2)50(63-32-39-8-5-6-9-43(39)54(63)66)55(67)62-19-7-10-46(62)52(65)57-30-38-12-11-37(51-36(3)58-34-75-51)28-48(38)72-27-25-70-23-21-68-20-22-69-24-26-71-42-14-13-40(56-31-42)33-73-41-15-17-47-45(29-41)59-53(74-47)44-16-18-49(64)61(4)60-44/h5-6,8-9,11-18,28-29,31,34-35,46,50H,7,10,19-27,30,32-33H2,1-4H3,(H,57,65)/t46-,50-/m0/s1
• InChIKey: GCICQNIUMYYJTB-OGVOQASBSA-N
• XLogP: 6.79
• TPSA: 211.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 25
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1041.20
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[2-[2-[2-[2-[2-[[6-[[2-(1-methyl-6-oxopyridazin-3-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[2-[2-[2-[2-[2-[[6-[[2-(1-methyl-6-oxopyridazin-3-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 167272222) is (2S)-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[2-[2-[2-[2-[2-[[6-[[2-(1-methyl-6-oxopyridazin-3-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[2-[2-[2-[2-[2-[[6-[[2-(1-methyl-6-oxopyridazin-3-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[2-[2-[2-[2-[2-[[6-[[2-(1-methyl-6-oxopyridazin-3-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)N2Cc3ccccc3C2=O)c(OCCOCCOCCOCCOc2ccc(COc3ccc4oc(-c5ccc(=O)n(C)n5)nc4c3)nc2)c1.

What is the InChIKey of (2S)-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[2-[2-[2-[2-[2-[[6-[[2-(1-methyl-6-oxopyridazin-3-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is GCICQNIUMYYJTB-OGVOQASBSA-N. The full InChI is InChI=1S/C55H60N8O11S/c1-35(2)50(63-32-39-8-5-6-9-43(39)54(63)66)55(67)62-19-7-10-46(62)52(65)57-30-38-12-11-37(51-36(3)58-34-75-51)28-48(38)72-27-25-70-23-21-68-20-22-69-24-26-71-42-14-13-40(56-31-42)33-73-41-15-17-47-45(29-41)59-53(74-47)44-16-18-49(64)61(4)60-44/h5-6,8-9,11-18,28-29,31,34-35,46,50H,7,10,19-27,30,32-33H2,1-4H3,(H,57,65)/t46-,50-/m0/s1.

What are the key properties of (2S)-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[2-[2-[2-[2-[2-[[6-[[2-(1-methyl-6-oxopyridazin-3-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S)-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[2-[2-[2-[2-[2-[[6-[[2-(1-methyl-6-oxopyridazin-3-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1041.20 g/mol, XLogP of 6.79, 25 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[2-[2-[2-[2-[2-[[6-[[2-(1-methyl-6-oxopyridazin-3-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167272222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).