(2S,4R)-1-[(2R)-3,3-dimethyl-2-[6-[4-[2-[2-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-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

C62H77F3N10O10S — CID 135390087

About (2S,4R)-1-[(2R)-3,3-dimethyl-2-[6-[4-[2-[2-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-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

(2S,4R)-1-[(2R)-3,3-dimethyl-2-[6-[4-[2-[2-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-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 135390087) has the molecular formula C62H77F3N10O10S and a molecular weight of 1211.42 g/mol. Its IUPAC name is (2S,4R)-1-[(2R)-3,3-dimethyl-2-[6-[4-[2-[2-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-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: (2S,4R)-1-[(2R)-3,3-dimethyl-2-[6-[4-[2-[2-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-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: 135390087
• Molecular Formula: C62H77F3N10O10S
• Molecular Weight: 1211.42 g/mol
• Exact Mass: 1210.55
• IUPAC Name: (2S,4R)-1-[(2R)-3,3-dimethyl-2-[6-[4-[2-[2-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-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: Cc1ccc(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/C62H77F3N10O10S/c1-40-14-19-48(69-57(78)45-11-10-12-47(31-45)62(63,64)65)33-51(40)46-32-53(73-21-23-81-24-22-73)59(66-35-46)85-30-29-83-26-25-82-27-28-84-38-49-36-74(72-71-49)20-9-7-8-13-54(77)70-56(61(4,5)6)60(80)75-37-50(76)34-52(75)58(79)68-41(2)43-15-17-44(18-16-43)55-42(3)67-39-86-55/h10-12,14-19,31-33,35-36,39,41,50,52,56,76H,7-9,13,20-30,34,37-38H2,1-6H3,(H,68,79)(H,69,78)(H,70,77)/t41-,50+,52-,56-/m0/s1
• InChIKey: HZMNWNKPUHREBD-PKQCMTGVSA-N
• XLogP: 8.75
• TPSA: 233.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 28
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1211.42
LogP ≤ 5	8.75
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-[(2R)-3,3-dimethyl-2-[6-[4-[2-[2-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-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 (2S,4R)-1-[(2R)-3,3-dimethyl-2-[6-[4-[2-[2-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-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 135390087) is (2S,4R)-1-[(2R)-3,3-dimethyl-2-[6-[4-[2-[2-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-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 (2S,4R)-1-[(2R)-3,3-dimethyl-2-[6-[4-[2-[2-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-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 (2S,4R)-1-[(2R)-3,3-dimethyl-2-[6-[4-[2-[2-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-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 Cc1ccc(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 (2S,4R)-1-[(2R)-3,3-dimethyl-2-[6-[4-[2-[2-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-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 HZMNWNKPUHREBD-PKQCMTGVSA-N. The full InChI is InChI=1S/C62H77F3N10O10S/c1-40-14-19-48(69-57(78)45-11-10-12-47(31-45)62(63,64)65)33-51(40)46-32-53(73-21-23-81-24-22-73)59(66-35-46)85-30-29-83-26-25-82-27-28-84-38-49-36-74(72-71-49)20-9-7-8-13-54(77)70-56(61(4,5)6)60(80)75-37-50(76)34-52(75)58(79)68-41(2)43-15-17-44(18-16-43)55-42(3)67-39-86-55/h10-12,14-19,31-33,35-36,39,41,50,52,56,76H,7-9,13,20-30,34,37-38H2,1-6H3,(H,68,79)(H,69,78)(H,70,77)/t41-,50+,52-,56-/m0/s1.

What are the key properties of (2S,4R)-1-[(2R)-3,3-dimethyl-2-[6-[4-[2-[2-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-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?

(2S,4R)-1-[(2R)-3,3-dimethyl-2-[6-[4-[2-[2-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-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 1211.42 g/mol, XLogP of 8.75, 28 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2R)-3,3-dimethyl-2-[6-[4-[2-[2-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-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 135390087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).