acetylene;(2S)-1-[(2S)-3,3-dimethyl-2-[6-[2-[2-[6-[3-[[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]methyl]-4-(trifluoromethyl)phenoxy]hexoxy]ethoxy]ethoxy]hexanoylamino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C63H80F3N11O8S — CID 169188574

IUPACacetylene;(2S)-1-[(2S)-3,3-dimethyl-2-[6-[2-[2-[6-[3-[[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]methyl]-4-(trifluoromethyl)phenoxy]hexoxy]ethoxy]ethoxy]hexanoylamino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESC#C.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)CCCCCOCCOCCOCCCCCCOc2ccc(C(F)(F)F)c(CNC(=O)c3cccc(NCc4nnc(-c5ccncn5)n4C)c3)c2)C(C)(C)C)cc1
InChIInChI=1S/C61H78F3N11O8S.C2H2/c1-42-54(84-41-70-42)44-21-19-43(20-22-44)37-67-58(78)51-17-14-27-75(51)59(79)55(60(2,3)4)71-53(76)18-9-8-11-29-81-32-34-82-33-31-80-28-10-6-7-12-30-83-48-23-24-49(61(62,63)64)46(36-48)38-68-57(77)45-15-13-16-47(35-45)66-39-52-72-73-56(74(52)5)50-25-26-65-40-69-50;1-2/h13,15-16,19-26,35-36,40-41,51,55,66H,6-12,14,17-18,27-34,37-39H2,1-5H3,(H,67,78)(H,68,77)(H,71,76);1-2H/t51-,55+;/m0./s1
InChIKeyFWTKAMYOLMLROX-PQGGAHHFSA-N
MW1208.46 g/mol
LogP9.90
Rot. Bonds33

About acetylene;(2S)-1-[(2S)-3,3-dimethyl-2-[6-[2-[2-[6-[3-[[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]methyl]-4-(trifluoromethyl)phenoxy]hexoxy]ethoxy]ethoxy]hexanoylamino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

acetylene;(2S)-1-[(2S)-3,3-dimethyl-2-[6-[2-[2-[6-[3-[[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]methyl]-4-(trifluoromethyl)phenoxy]hexoxy]ethoxy]ethoxy]hexanoylamino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 169188574) has the molecular formula C63H80F3N11O8S and a molecular weight of 1208.46 g/mol. Its IUPAC name is acetylene;(2S)-1-[(2S)-3,3-dimethyl-2-[6-[2-[2-[6-[3-[[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]methyl]-4-(trifluoromethyl)phenoxy]hexoxy]ethoxy]ethoxy]hexanoylamino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Nameacetylene;(2S)-1-[(2S)-3,3-dimethyl-2-[6-[2-[2-[6-[3-[[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]methyl]-4-(trifluoromethyl)phenoxy]hexoxy]ethoxy]ethoxy]hexanoylamino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID169188574
Molecular FormulaC63H80F3N11O8S
Molecular Weight1208.46 g/mol
Exact Mass1207.59
IUPAC Nameacetylene;(2S)-1-[(2S)-3,3-dimethyl-2-[6-[2-[2-[6-[3-[[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]methyl]-4-(trifluoromethyl)phenoxy]hexoxy]ethoxy]ethoxy]hexanoylamino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESC#C.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)CCCCCOCCOCCOCCCCCCOc2ccc(C(F)(F)F)c(CNC(=O)c3cccc(NCc4nnc(-c5ccncn5)n4C)c3)c2)C(C)(C)C)cc1
InChIInChI=1S/C61H78F3N11O8S.C2H2/c1-42-54(84-41-70-42)44-21-19-43(20-22-44)37-67-58(78)51-17-14-27-75(51)59(79)55(60(2,3)4)71-53(76)18-9-8-11-29-81-32-34-82-33-31-80-28-10-6-7-12-30-83-48-23-24-49(61(62,63)64)46(36-48)38-68-57(77)45-15-13-16-47(35-45)66-39-52-72-73-56(74(52)5)50-25-26-65-40-69-50;1-2/h13,15-16,19-26,35-36,40-41,51,55,66H,6-12,14,17-18,27-34,37-39H2,1-5H3,(H,67,78)(H,68,77)(H,71,76);1-2H/t51-,55+;/m0./s1
InChIKeyFWTKAMYOLMLROX-PQGGAHHFSA-N
XLogP9.90
TPSA225.94 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds33
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001208.46
LogP ≤ 59.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze acetylene;(2S)-1-[(2S)-3,3-dimethyl-2-[6-[2-[2-[6-[3-[[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]methyl]-4-(trifluoromethyl)phenoxy]hexoxy]ethoxy]ethoxy]hexanoylamino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

acetylene;(2S)-1-[(2S)-3,3-dimethyl-2-[[2-[3-[5-[3-[(1R)-1-[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]ethyl]phenoxy]pentoxy]propoxy]acetyl]amino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 169188627
(2S)-1-[2-[[2-[2-[2-[2-[2-[2-[6-[3-[3-[[3-[(2,6-difluorophenyl)methylcarbamoyl]anilino]methyl]-5-pyrimidin-4-yl-1,2,4-triazol-4-yl]propoxy]hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 167304630
(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[3-[5-[3-[(1R)-1-[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]ethyl]phenoxy]pentoxy]propoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 169188625
(4R)-1-[(2S)-2-[[2-[2-[6-[3-[3-[[3-[(2,6-difluorophenyl)methylcarbamoyl]anilino]methyl]-5-pyrimidin-4-yl-1,2,4-triazol-4-yl]propyl-methylamino]-6-oxohexoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 162366183
(2S,4R)-1-[(2S)-3,3-dimethyl-2-[7-[3-[[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]methyl]phenoxy]heptanoylamino]butanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 167192524
1-[2-[[2-[3-[3-(4-acetamidophenoxy)propoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 145262070
N'-[3-[3-[[3-[(2,6-difluorophenyl)methylcarbamoyl]anilino]methyl]-5-pyrimidin-4-yl-1,2,4-triazol-4-yl]propyl]-N-[(2S)-1-[(3R)-3-hydroxy-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-2,3-dihydropyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N'-methylheptanediamide
CID 162365687
1-[3,3-dimethyl-2-[3-[2-(3-methylbutoxy)ethoxy]propanoylamino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 171837534
(2S)-1-[3,3-dimethyl-2-[3-[2-[2-[6-[3-[[[3-[[4-[N'-methyl-N-(1-pyridin-4-ylethenyl)carbamimidoyl]piperidin-4-yl]amino]benzoyl]amino]methyl]phenoxy]hexoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-N-[[4-(3-methylthiophen-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 170001335
1-[2-[[2-[5-(4-formylanilino)pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;methoxymethane
CID 145127169
1-[2-[3-[2-[2-[4-[4-[[[4-cyano-3-(trifluoromethyl)phenyl]-methylcarbamothioyl]-(2-methyl-1-oxopropan-2-yl)amino]phenyl]phenoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 145127035
N-[3,3-dimethyl-1-[2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-N'-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-N'-methyloctanediamide
CID 145442743

Frequently Asked Questions

What is the IUPAC name of acetylene;(2S)-1-[(2S)-3,3-dimethyl-2-[6-[2-[2-[6-[3-[[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]methyl]-4-(trifluoromethyl)phenoxy]hexoxy]ethoxy]ethoxy]hexanoylamino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of acetylene;(2S)-1-[(2S)-3,3-dimethyl-2-[6-[2-[2-[6-[3-[[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]methyl]-4-(trifluoromethyl)phenoxy]hexoxy]ethoxy]ethoxy]hexanoylamino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 169188574) is acetylene;(2S)-1-[(2S)-3,3-dimethyl-2-[6-[2-[2-[6-[3-[[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]methyl]-4-(trifluoromethyl)phenoxy]hexoxy]ethoxy]ethoxy]hexanoylamino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for acetylene;(2S)-1-[(2S)-3,3-dimethyl-2-[6-[2-[2-[6-[3-[[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]methyl]-4-(trifluoromethyl)phenoxy]hexoxy]ethoxy]ethoxy]hexanoylamino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for acetylene;(2S)-1-[(2S)-3,3-dimethyl-2-[6-[2-[2-[6-[3-[[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]methyl]-4-(trifluoromethyl)phenoxy]hexoxy]ethoxy]ethoxy]hexanoylamino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is C#C.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)CCCCCOCCOCCOCCCCCCOc2ccc(C(F)(F)F)c(CNC(=O)c3cccc(NCc4nnc(-c5ccncn5)n4C)c3)c2)C(C)(C)C)cc1.
What is the InChIKey of acetylene;(2S)-1-[(2S)-3,3-dimethyl-2-[6-[2-[2-[6-[3-[[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]methyl]-4-(trifluoromethyl)phenoxy]hexoxy]ethoxy]ethoxy]hexanoylamino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is FWTKAMYOLMLROX-PQGGAHHFSA-N. The full InChI is InChI=1S/C61H78F3N11O8S.C2H2/c1-42-54(84-41-70-42)44-21-19-43(20-22-44)37-67-58(78)51-17-14-27-75(51)59(79)55(60(2,3)4)71-53(76)18-9-8-11-29-81-32-34-82-33-31-80-28-10-6-7-12-30-83-48-23-24-49(61(62,63)64)46(36-48)38-68-57(77)45-15-13-16-47(35-45)66-39-52-72-73-56(74(52)5)50-25-26-65-40-69-50;1-2/h13,15-16,19-26,35-36,40-41,51,55,66H,6-12,14,17-18,27-34,37-39H2,1-5H3,(H,67,78)(H,68,77)(H,71,76);1-2H/t51-,55+;/m0./s1.
What are the key properties of acetylene;(2S)-1-[(2S)-3,3-dimethyl-2-[6-[2-[2-[6-[3-[[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]methyl]-4-(trifluoromethyl)phenoxy]hexoxy]ethoxy]ethoxy]hexanoylamino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
acetylene;(2S)-1-[(2S)-3,3-dimethyl-2-[6-[2-[2-[6-[3-[[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]methyl]-4-(trifluoromethyl)phenoxy]hexoxy]ethoxy]ethoxy]hexanoylamino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1208.46 g/mol, XLogP of 9.90, 33 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;(2S)-1-[(2S)-3,3-dimethyl-2-[6-[2-[2-[6-[3-[[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]methyl]-4-(trifluoromethyl)phenoxy]hexoxy]ethoxy]ethoxy]hexanoylamino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 169188574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).