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

C61H74F3N11O9S — CID 135389899

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

(2S,4R)-1-[3,3-dimethyl-2-[6-[4-[[(2R,4S)-4-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]oxan-2-yl]methoxymethyl]triazol-1-yl]hexanoylamino]butanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 135389899) has the molecular formula C61H74F3N11O9S and a molecular weight of 1194.39 g/mol. Its IUPAC name is (2S,4R)-1-[3,3-dimethyl-2-[6-[4-[[(2R,4S)-4-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]oxan-2-yl]methoxymethyl]triazol-1-yl]hexanoylamino]butanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[3,3-dimethyl-2-[6-[4-[[(2R,4S)-4-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]oxan-2-yl]methoxymethyl]triazol-1-yl]hexanoylamino]butanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 135389899
• Molecular Formula: C61H74F3N11O9S
• Molecular Weight: 1194.39 g/mol
• Exact Mass: 1193.53
• IUPAC Name: (2S,4R)-1-[3,3-dimethyl-2-[6-[4-[[(2R,4S)-4-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]oxan-2-yl]methoxymethyl]triazol-1-yl]hexanoylamino]butanoyl]-4-hydroxy-N-[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(O[C@H]2CCO[C@@H](COCc3cn(CCCCCC(=O)NC(C(=O)N4C[C@H](O)C[C@H]4C(=O)NC(C)c4ccc(-c5scnc5C)cc4)C(C)(C)C)nn3)C2)c(N2CCOCC2)c1
• InChI: InChI=1S/C61H74F3N11O9S/c1-37(40-14-16-41(17-15-40)54-39(3)67-36-85-54)68-57(79)51-28-47(76)33-75(51)59(80)55(60(4,5)6)70-53(77)13-8-7-9-19-74-32-46(71-72-74)34-82-35-49-29-48(18-22-83-49)84-58-52(73-20-23-81-24-21-73)26-43(30-66-58)50-27-45(31-65-38(50)2)69-56(78)42-11-10-12-44(25-42)61(62,63)64/h10-12,14-17,25-27,30-32,36-37,47-49,51,55,76H,7-9,13,18-24,28-29,33-35H2,1-6H3,(H,68,79)(H,69,78)(H,70,77)/t37?,47-,48+,49-,51+,55?/m1/s1
• InChIKey: SNRYVMVBOFIDQP-QYSPJGSGSA-N
• XLogP: 8.66
• TPSA: 237.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 22
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1194.39
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	4
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,4R)-1-[3,3-dimethyl-2-[6-[4-[[(2R,4S)-4-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]oxan-2-yl]methoxymethyl]triazol-1-yl]hexanoylamino]butanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[3,3-dimethyl-2-[6-[4-[[(2R,4S)-4-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]oxan-2-yl]methoxymethyl]triazol-1-yl]hexanoylamino]butanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 135389899) is (2S,4R)-1-[3,3-dimethyl-2-[6-[4-[[(2R,4S)-4-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]oxan-2-yl]methoxymethyl]triazol-1-yl]hexanoylamino]butanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-1-[3,3-dimethyl-2-[6-[4-[[(2R,4S)-4-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]oxan-2-yl]methoxymethyl]triazol-1-yl]hexanoylamino]butanoyl]-4-hydroxy-N-[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(O[C@H]2CCO[C@@H](COCc3cn(CCCCCC(=O)NC(C(=O)N4C[C@H](O)C[C@H]4C(=O)NC(C)c4ccc(-c5scnc5C)cc4)C(C)(C)C)nn3)C2)c(N2CCOCC2)c1.

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

The InChIKey is SNRYVMVBOFIDQP-QYSPJGSGSA-N. The full InChI is InChI=1S/C61H74F3N11O9S/c1-37(40-14-16-41(17-15-40)54-39(3)67-36-85-54)68-57(79)51-28-47(76)33-75(51)59(80)55(60(4,5)6)70-53(77)13-8-7-9-19-74-32-46(71-72-74)34-82-35-49-29-48(18-22-83-49)84-58-52(73-20-23-81-24-21-73)26-43(30-66-58)50-27-45(31-65-38(50)2)69-56(78)42-11-10-12-44(25-42)61(62,63)64/h10-12,14-17,25-27,30-32,36-37,47-49,51,55,76H,7-9,13,18-24,28-29,33-35H2,1-6H3,(H,68,79)(H,69,78)(H,70,77)/t37?,47-,48+,49-,51+,55?/m1/s1.

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

(2S,4R)-1-[3,3-dimethyl-2-[6-[4-[[(2R,4S)-4-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]oxan-2-yl]methoxymethyl]triazol-1-yl]hexanoylamino]butanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1194.39 g/mol, XLogP of 8.66, 22 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[3,3-dimethyl-2-[6-[4-[[(2R,4S)-4-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]oxan-2-yl]methoxymethyl]triazol-1-yl]hexanoylamino]butanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 135389899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).