(2R,4S)-1-[(2R)-3,3-dimethyl-2-[6-[4-[2-[2-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]hexanoylamino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C61H76F3N11O10S — CID 135390028

About (2R,4S)-1-[(2R)-3,3-dimethyl-2-[6-[4-[2-[2-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]hexanoylamino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2R,4S)-1-[(2R)-3,3-dimethyl-2-[6-[4-[2-[2-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]hexanoylamino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 135390028) has the molecular formula C61H76F3N11O10S and a molecular weight of 1212.41 g/mol. Its IUPAC name is (2R,4S)-1-[(2R)-3,3-dimethyl-2-[6-[4-[2-[2-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]hexanoylamino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R,4S)-1-[(2R)-3,3-dimethyl-2-[6-[4-[2-[2-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]hexanoylamino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 135390028
• Molecular Formula: C61H76F3N11O10S
• Molecular Weight: 1212.41 g/mol
• Exact Mass: 1211.54
• IUPAC Name: (2R,4S)-1-[(2R)-3,3-dimethyl-2-[6-[4-[2-[2-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]hexanoylamino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(OCCOCCOCCOCc2cn(CCCCCC(=O)N[C@@H](C(=O)N3C[C@@H](O)C[C@@H]3C(=O)N[C@@H](C)c3ccc(-c4scnc4C)cc3)C(C)(C)C)nn2)c(N2CCOCC2)c1
• InChI: InChI=1S/C61H76F3N11O10S/c1-39(42-14-16-43(17-15-42)54-41(3)67-38-86-54)68-57(79)51-32-49(76)36-75(51)59(80)55(60(4,5)6)70-53(77)13-8-7-9-18-74-35-48(71-72-74)37-84-26-25-82-23-24-83-27-28-85-58-52(73-19-21-81-22-20-73)30-45(33-66-58)50-31-47(34-65-40(50)2)69-56(78)44-11-10-12-46(29-44)61(62,63)64/h10-12,14-17,29-31,33-35,38-39,49,51,55,76H,7-9,13,18-28,32,36-37H2,1-6H3,(H,68,79)(H,69,78)(H,70,77)/t39-,49-,51+,55-/m0/s1
• InChIKey: OAZDIHMMXBNGMQ-KCNXOORRSA-N
• XLogP: 8.14
• TPSA: 246.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 28
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1212.41
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

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-[6-[4-[2-[2-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]hexanoylamino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2R,4S)-1-[(2R)-3,3-dimethyl-2-[6-[4-[2-[2-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]hexanoylamino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 135390028) is (2R,4S)-1-[(2R)-3,3-dimethyl-2-[6-[4-[2-[2-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]hexanoylamino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R,4S)-1-[(2R)-3,3-dimethyl-2-[6-[4-[2-[2-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]hexanoylamino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2R,4S)-1-[(2R)-3,3-dimethyl-2-[6-[4-[2-[2-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]hexanoylamino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(OCCOCCOCCOCc2cn(CCCCCC(=O)N[C@@H](C(=O)N3C[C@@H](O)C[C@@H]3C(=O)N[C@@H](C)c3ccc(-c4scnc4C)cc3)C(C)(C)C)nn2)c(N2CCOCC2)c1.

What is the InChIKey of (2R,4S)-1-[(2R)-3,3-dimethyl-2-[6-[4-[2-[2-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]hexanoylamino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is OAZDIHMMXBNGMQ-KCNXOORRSA-N. The full InChI is InChI=1S/C61H76F3N11O10S/c1-39(42-14-16-43(17-15-42)54-41(3)67-38-86-54)68-57(79)51-32-49(76)36-75(51)59(80)55(60(4,5)6)70-53(77)13-8-7-9-18-74-35-48(71-72-74)37-84-26-25-82-23-24-83-27-28-85-58-52(73-19-21-81-22-20-73)30-45(33-66-58)50-31-47(34-65-40(50)2)69-56(78)44-11-10-12-46(29-44)61(62,63)64/h10-12,14-17,29-31,33-35,38-39,49,51,55,76H,7-9,13,18-28,32,36-37H2,1-6H3,(H,68,79)(H,69,78)(H,70,77)/t39-,49-,51+,55-/m0/s1.

What are the key properties of (2R,4S)-1-[(2R)-3,3-dimethyl-2-[6-[4-[2-[2-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]hexanoylamino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2R,4S)-1-[(2R)-3,3-dimethyl-2-[6-[4-[2-[2-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]hexanoylamino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1212.41 g/mol, XLogP of 8.14, 28 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S)-1-[(2R)-3,3-dimethyl-2-[6-[4-[2-[2-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]hexanoylamino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 135390028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).