(4R)-1-[3,3-dimethyl-2-[3-[2-[[2-[4-[4-[[5-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]acetyl]amino]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C52H63N11O8S2 — CID 155178179

IUPAC(4R)-1-[3,3-dimethyl-2-[3-[2-[[2-[4-[4-[[5-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]acetyl]amino]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)C2C[C@@H](O)CN2C(=O)C(NC(=O)CCOCCNC(=O)CN2CCN(c3ccc(Nc4nc5cccc(-c6ccc(S(C)(=O)=O)cc6)n5n4)cc3)CC2)C(C)(C)C)cc1
InChIInChI=1S/C52H63N11O8S2/c1-34-47(72-33-55-34)37-11-9-35(10-12-37)30-54-49(67)43-29-40(64)31-62(43)50(68)48(52(2,3)4)58-45(65)21-27-71-28-22-53-46(66)32-60-23-25-61(26-24-60)39-17-15-38(16-18-39)56-51-57-44-8-6-7-42(63(44)59-51)36-13-19-41(20-14-36)73(5,69)70/h6-20,33,40,43,48,64H,21-32H2,1-5H3,(H,53,66)(H,54,67)(H,56,59)(H,58,65)/t40-,43?,48?/m1/s1
InChIKeyNODBVFWYYNQLRC-HAUWQEQOSA-N
MW1034.28 g/mol
LogP4.43
Rot. Bonds19

About (4R)-1-[3,3-dimethyl-2-[3-[2-[[2-[4-[4-[[5-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]acetyl]amino]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(4R)-1-[3,3-dimethyl-2-[3-[2-[[2-[4-[4-[[5-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]acetyl]amino]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 155178179) has the molecular formula C52H63N11O8S2 and a molecular weight of 1034.28 g/mol. Its IUPAC name is (4R)-1-[3,3-dimethyl-2-[3-[2-[[2-[4-[4-[[5-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]acetyl]amino]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(4R)-1-[3,3-dimethyl-2-[3-[2-[[2-[4-[4-[[5-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]acetyl]amino]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID155178179
Molecular FormulaC52H63N11O8S2
Molecular Weight1034.28 g/mol
Exact Mass1033.43
IUPAC Name(4R)-1-[3,3-dimethyl-2-[3-[2-[[2-[4-[4-[[5-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]acetyl]amino]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)C2C[C@@H](O)CN2C(=O)C(NC(=O)CCOCCNC(=O)CN2CCN(c3ccc(Nc4nc5cccc(-c6ccc(S(C)(=O)=O)cc6)n5n4)cc3)CC2)C(C)(C)C)cc1
InChIInChI=1S/C52H63N11O8S2/c1-34-47(72-33-55-34)37-11-9-35(10-12-37)30-54-49(67)43-29-40(64)31-62(43)50(68)48(52(2,3)4)58-45(65)21-27-71-28-22-53-46(66)32-60-23-25-61(26-24-60)39-17-15-38(16-18-39)56-51-57-44-8-6-7-42(63(44)59-51)36-13-19-41(20-14-36)73(5,69)70/h6-20,33,40,43,48,64H,21-32H2,1-5H3,(H,53,66)(H,54,67)(H,56,59)(H,58,65)/t40-,43?,48?/m1/s1
InChIKeyNODBVFWYYNQLRC-HAUWQEQOSA-N
XLogP4.43
TPSA232.80 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001034.28
LogP ≤ 54.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (4R)-1-[3,3-dimethyl-2-[3-[2-[[2-[4-[4-[[5-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]acetyl]amino]ethoxy]propanoylamino]butanoyl]-4-hydroxy-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-[11-[[2-[4-[4-[[5-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]acetyl]amino]undecanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 167418650
(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[4-[4-[[5-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 162512418
1-[3,3-dimethyl-2-[3-[3-[4-[4-[[5-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]-3-oxopropoxy]propanoylamino]butanoyl]-2-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 175829195
(2S,4R)-1-[(2S)-2-[3-[[2-[4-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]acetyl]amino]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 162512430
(2S,4R)-1-[(2S)-2-[11-[[2-[4-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]acetyl]amino]undecanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 167418523
(2S,4R)-1-[(2S)-2-[3-[3-[4-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-3-oxopropoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 162512417
(2S,4R)-1-[(2S)-2-[3-(2-aminoethoxy)propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 139445210
(2S,4R)-1-[(2S)-2-[3-[2-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 175832034
(2S,4R)-1-[(2S)-2-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 155124894
(2S,4R)-1-[(2S)-2-[3-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 155292823
2-[4-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]acetic acid
CID 166694856
(2S,4R)-1-[(2S)-2-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 155292702

Frequently Asked Questions

What is the IUPAC name of (4R)-1-[3,3-dimethyl-2-[3-[2-[[2-[4-[4-[[5-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]acetyl]amino]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (4R)-1-[3,3-dimethyl-2-[3-[2-[[2-[4-[4-[[5-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]acetyl]amino]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 155178179) is (4R)-1-[3,3-dimethyl-2-[3-[2-[[2-[4-[4-[[5-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]acetyl]amino]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (4R)-1-[3,3-dimethyl-2-[3-[2-[[2-[4-[4-[[5-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]acetyl]amino]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (4R)-1-[3,3-dimethyl-2-[3-[2-[[2-[4-[4-[[5-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]acetyl]amino]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)C2C[C@@H](O)CN2C(=O)C(NC(=O)CCOCCNC(=O)CN2CCN(c3ccc(Nc4nc5cccc(-c6ccc(S(C)(=O)=O)cc6)n5n4)cc3)CC2)C(C)(C)C)cc1.
What is the InChIKey of (4R)-1-[3,3-dimethyl-2-[3-[2-[[2-[4-[4-[[5-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]acetyl]amino]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is NODBVFWYYNQLRC-HAUWQEQOSA-N. The full InChI is InChI=1S/C52H63N11O8S2/c1-34-47(72-33-55-34)37-11-9-35(10-12-37)30-54-49(67)43-29-40(64)31-62(43)50(68)48(52(2,3)4)58-45(65)21-27-71-28-22-53-46(66)32-60-23-25-61(26-24-60)39-17-15-38(16-18-39)56-51-57-44-8-6-7-42(63(44)59-51)36-13-19-41(20-14-36)73(5,69)70/h6-20,33,40,43,48,64H,21-32H2,1-5H3,(H,53,66)(H,54,67)(H,56,59)(H,58,65)/t40-,43?,48?/m1/s1.
What are the key properties of (4R)-1-[3,3-dimethyl-2-[3-[2-[[2-[4-[4-[[5-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]acetyl]amino]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
(4R)-1-[3,3-dimethyl-2-[3-[2-[[2-[4-[4-[[5-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]acetyl]amino]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1034.28 g/mol, XLogP of 4.43, 19 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-[3,3-dimethyl-2-[3-[2-[[2-[4-[4-[[5-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]acetyl]amino]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 155178179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).