(2R,4S)-1-[(2R)-3,3-dimethyl-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[6-[2-[2-(1-methyl-6-oxopyridazin-3-yl)-1,3-benzoxazol-5-yl]acetyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C76H110N8O24S — CID 159027743

About (2R,4S)-1-[(2R)-3,3-dimethyl-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[6-[2-[2-(1-methyl-6-oxopyridazin-3-yl)-1,3-benzoxazol-5-yl]acetyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2R,4S)-1-[(2R)-3,3-dimethyl-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[6-[2-[2-(1-methyl-6-oxopyridazin-3-yl)-1,3-benzoxazol-5-yl]acetyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 159027743) has the molecular formula C76H110N8O24S and a molecular weight of 1551.81 g/mol. Its IUPAC name is (2R,4S)-1-[(2R)-3,3-dimethyl-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[6-[2-[2-(1-methyl-6-oxopyridazin-3-yl)-1,3-benzoxazol-5-yl]acetyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R,4S)-1-[(2R)-3,3-dimethyl-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[6-[2-[2-(1-methyl-6-oxopyridazin-3-yl)-1,3-benzoxazol-5-yl]acetyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 159027743
• Molecular Formula: C76H110N8O24S
• Molecular Weight: 1551.81 g/mol
• Exact Mass: 1550.74
• IUPAC Name: (2R,4S)-1-[(2R)-3,3-dimethyl-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[6-[2-[2-(1-methyl-6-oxopyridazin-3-yl)-1,3-benzoxazol-5-yl]acetyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@H]2C[C@H](O)CN2C(=O)[C@H](NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOc2ccc(C(=O)Cc3ccc4oc(-c5ccc(=O)n(C)n5)nc4c3)nc2)C(C)(C)C)cc1
• InChI: InChI=1S/C76H110N8O24S/c1-57-71(109-56-79-57)60-9-6-58(7-10-60)53-78-73(89)66-52-61(85)55-84(66)75(90)72(76(2,3)4)81-69(87)16-17-91-18-19-92-20-21-93-22-23-94-24-25-95-26-27-96-28-29-97-30-31-98-32-33-99-34-35-100-36-37-101-38-39-102-40-41-103-42-43-104-44-45-105-46-47-106-48-49-107-62-11-12-63(77-54-62)67(86)51-59-8-14-68-65(50-59)80-74(108-68)64-13-15-70(88)83(5)82-64/h6-15,50,54,56,61,66,72,85H,16-49,51-53,55H2,1-5H3,(H,78,89)(H,81,87)/t61-,66+,72-/m0/s1
• InChIKey: JUMIBVGJWGDMSJ-MAZGJDNKSA-N
• XLogP: 4.68
• TPSA: 359.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 30
• Rotatable Bonds: 62
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1551.81
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-1-[(2R)-3,3-dimethyl-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[6-[2-[2-(1-methyl-6-oxopyridazin-3-yl)-1,3-benzoxazol-5-yl]acetyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2R,4S)-1-[(2R)-3,3-dimethyl-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[6-[2-[2-(1-methyl-6-oxopyridazin-3-yl)-1,3-benzoxazol-5-yl]acetyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 159027743) is (2R,4S)-1-[(2R)-3,3-dimethyl-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[6-[2-[2-(1-methyl-6-oxopyridazin-3-yl)-1,3-benzoxazol-5-yl]acetyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R,4S)-1-[(2R)-3,3-dimethyl-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[6-[2-[2-(1-methyl-6-oxopyridazin-3-yl)-1,3-benzoxazol-5-yl]acetyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2R,4S)-1-[(2R)-3,3-dimethyl-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[6-[2-[2-(1-methyl-6-oxopyridazin-3-yl)-1,3-benzoxazol-5-yl]acetyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@H]2C[C@H](O)CN2C(=O)[C@H](NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOc2ccc(C(=O)Cc3ccc4oc(-c5ccc(=O)n(C)n5)nc4c3)nc2)C(C)(C)C)cc1.

What is the InChIKey of (2R,4S)-1-[(2R)-3,3-dimethyl-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[6-[2-[2-(1-methyl-6-oxopyridazin-3-yl)-1,3-benzoxazol-5-yl]acetyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is JUMIBVGJWGDMSJ-MAZGJDNKSA-N. The full InChI is InChI=1S/C76H110N8O24S/c1-57-71(109-56-79-57)60-9-6-58(7-10-60)53-78-73(89)66-52-61(85)55-84(66)75(90)72(76(2,3)4)81-69(87)16-17-91-18-19-92-20-21-93-22-23-94-24-25-95-26-27-96-28-29-97-30-31-98-32-33-99-34-35-100-36-37-101-38-39-102-40-41-103-42-43-104-44-45-105-46-47-106-48-49-107-62-11-12-63(77-54-62)67(86)51-59-8-14-68-65(50-59)80-74(108-68)64-13-15-70(88)83(5)82-64/h6-15,50,54,56,61,66,72,85H,16-49,51-53,55H2,1-5H3,(H,78,89)(H,81,87)/t61-,66+,72-/m0/s1.

What are the key properties of (2R,4S)-1-[(2R)-3,3-dimethyl-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[6-[2-[2-(1-methyl-6-oxopyridazin-3-yl)-1,3-benzoxazol-5-yl]acetyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2R,4S)-1-[(2R)-3,3-dimethyl-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[6-[2-[2-(1-methyl-6-oxopyridazin-3-yl)-1,3-benzoxazol-5-yl]acetyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1551.81 g/mol, XLogP of 4.68, 62 rotatable bonds, 3 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S)-1-[(2R)-3,3-dimethyl-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[6-[2-[2-(1-methyl-6-oxopyridazin-3-yl)-1,3-benzoxazol-5-yl]acetyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 159027743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).