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

C57H71N11O7S — CID 169188627

IUPACacetylene;(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
SMILESC#C.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)COCCCOCCCCCOc2cccc([C@@H](C)NC(=O)c3cccc(NCc4nnc(-c5ccncn5)n4C)c3)c2)C(C)(C)C)cc1
InChIInChI=1S/C55H69N11O7S.C2H2/c1-37(61-52(68)42-15-10-16-43(30-42)57-33-47-63-64-51(65(47)6)45-23-24-56-35-59-45)41-14-11-17-44(31-41)73-29-9-7-8-26-71-27-13-28-72-34-48(67)62-50(55(3,4)5)54(70)66-25-12-18-46(66)53(69)58-32-39-19-21-40(22-20-39)49-38(2)60-36-74-49;1-2/h10-11,14-17,19-24,30-31,35-37,46,50,57H,7-9,12-13,18,25-29,32-34H2,1-6H3,(H,58,69)(H,61,68)(H,62,67);1-2H/t37-,46+,50-;/m1./s1
InChIKeyVYHRPCPFUVGSDD-NDPXZMHQSA-N
MW1054.33 g/mol
LogP7.87
Rot. Bonds26

About 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

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 (PubChem CID 169188627) has the molecular formula C57H71N11O7S and a molecular weight of 1054.33 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameacetylene;(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
PubChem CID169188627
Molecular FormulaC57H71N11O7S
Molecular Weight1054.33 g/mol
Exact Mass1053.53
IUPAC Nameacetylene;(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
SMILESC#C.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)COCCCOCCCCCOc2cccc([C@@H](C)NC(=O)c3cccc(NCc4nnc(-c5ccncn5)n4C)c3)c2)C(C)(C)C)cc1
InChIInChI=1S/C55H69N11O7S.C2H2/c1-37(61-52(68)42-15-10-16-43(30-42)57-33-47-63-64-51(65(47)6)45-23-24-56-35-59-45)41-14-11-17-44(31-41)73-29-9-7-8-26-71-27-13-28-72-34-48(67)62-50(55(3,4)5)54(70)66-25-12-18-46(66)53(69)58-32-39-19-21-40(22-20-39)49-38(2)60-36-74-49;1-2/h10-11,14-17,19-24,30-31,35-37,46,50,57H,7-9,12-13,18,25-29,32-34H2,1-6H3,(H,58,69)(H,61,68)(H,62,67);1-2H/t37-,46+,50-;/m1./s1
InChIKeyVYHRPCPFUVGSDD-NDPXZMHQSA-N
XLogP7.87
TPSA216.71 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds26
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001054.33
LogP ≤ 57.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

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-[[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 with MolForge

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Related Compounds

(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
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
(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-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]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;hydrochloride
CID 175915503
(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
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
(2S,4R)-1-[(2S)-2-tert-butyl-11-[2-[2-[6-[3-[1-[[3-[[2-imino-2-[methyl(pyrimidine-4-carboximidoyl)amino]ethyl]amino]benzoyl]amino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]-6-oxoundecanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 164592535
tert-butyl N-[2-[3-[3-[2-[[3,3-dimethyl-1-[2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]propoxy]propoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 170976437
3-[(1R)-1-[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]ethyl]benzoic acid
CID 164592503
(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
tert-butyl N-[2-[2-[2-[2-[[3,3-dimethyl-1-[2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 142616493
N-[(1R)-1-[3-[6-[2-[2-[6-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]anilino]-6-oxohexoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
CID 169188605

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#C.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)COCCCOCCCCCOc2cccc([C@@H](C)NC(=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-[[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?
The InChIKey is VYHRPCPFUVGSDD-NDPXZMHQSA-N. The full InChI is InChI=1S/C55H69N11O7S.C2H2/c1-37(61-52(68)42-15-10-16-43(30-42)57-33-47-63-64-51(65(47)6)45-23-24-56-35-59-45)41-14-11-17-44(31-41)73-29-9-7-8-26-71-27-13-28-72-34-48(67)62-50(55(3,4)5)54(70)66-25-12-18-46(66)53(69)58-32-39-19-21-40(22-20-39)49-38(2)60-36-74-49;1-2/h10-11,14-17,19-24,30-31,35-37,46,50,57H,7-9,12-13,18,25-29,32-34H2,1-6H3,(H,58,69)(H,61,68)(H,62,67);1-2H/t37-,46+,50-;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 1054.33 g/mol, XLogP of 7.87, 26 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169188627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).