(2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[[1-[2-[4-[[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]methyl]phenoxy]ethyl]triazol-4-yl]methoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C54H62N8O9S — CID 164610557

IUPAC(2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[[1-[2-[4-[[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]methyl]phenoxy]ethyl]triazol-4-yl]methoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCc2cn(CCOc3ccc(Cn4c(-c5ccc(O)cc5)c(C)c5cc(O)ccc54)cc3)nn2)C(C)(C)C)cc1
InChIInChI=1S/C54H62N8O9S/c1-33-45-25-42(64)17-20-46(45)61(49(33)38-13-15-41(63)16-14-38)27-36-7-18-44(19-8-36)71-22-21-60-28-40(58-59-60)30-69-23-24-70-31-48(66)57-51(54(4,5)6)53(68)62-29-43(65)26-47(62)52(67)56-34(2)37-9-11-39(12-10-37)50-35(3)55-32-72-50/h7-20,25,28,32,34,43,47,51,63-65H,21-24,26-27,29-31H2,1-6H3,(H,56,67)(H,57,66)/t34-,43+,47-,51+/m0/s1
InChIKeyUFNURRJEDMUSML-GMXZWJQUSA-N
MW999.20 g/mol
LogP7.08
Rot. Bonds20

About (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[[1-[2-[4-[[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]methyl]phenoxy]ethyl]triazol-4-yl]methoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[[1-[2-[4-[[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]methyl]phenoxy]ethyl]triazol-4-yl]methoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 164610557) has the molecular formula C54H62N8O9S and a molecular weight of 999.20 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[[1-[2-[4-[[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]methyl]phenoxy]ethyl]triazol-4-yl]methoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[[1-[2-[4-[[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]methyl]phenoxy]ethyl]triazol-4-yl]methoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
PubChem CID164610557
Molecular FormulaC54H62N8O9S
Molecular Weight999.20 g/mol
Exact Mass998.44
IUPAC Name(2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[[1-[2-[4-[[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]methyl]phenoxy]ethyl]triazol-4-yl]methoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCc2cn(CCOc3ccc(Cn4c(-c5ccc(O)cc5)c(C)c5cc(O)ccc54)cc3)nn2)C(C)(C)C)cc1
InChIInChI=1S/C54H62N8O9S/c1-33-45-25-42(64)17-20-46(45)61(49(33)38-13-15-41(63)16-14-38)27-36-7-18-44(19-8-36)71-22-21-60-28-40(58-59-60)30-69-23-24-70-31-48(66)57-51(54(4,5)6)53(68)62-29-43(65)26-47(62)52(67)56-34(2)37-9-11-39(12-10-37)50-35(3)55-32-72-50/h7-20,25,28,32,34,43,47,51,63-65H,21-24,26-27,29-31H2,1-6H3,(H,56,67)(H,57,66)/t34-,43+,47-,51+/m0/s1
InChIKeyUFNURRJEDMUSML-GMXZWJQUSA-N
XLogP7.08
TPSA215.42 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500999.20
LogP ≤ 57.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[[1-[2-[4-[[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]methyl]phenoxy]ethyl]triazol-4-yl]methoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[[1-[2-[4-[[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]methyl]phenoxy]ethyl]triazol-4-yl]methoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[[1-[2-[4-[[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]methyl]phenoxy]ethyl]triazol-4-yl]methoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 164610557) is (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[[1-[2-[4-[[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]methyl]phenoxy]ethyl]triazol-4-yl]methoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[[1-[2-[4-[[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]methyl]phenoxy]ethyl]triazol-4-yl]methoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[[1-[2-[4-[[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]methyl]phenoxy]ethyl]triazol-4-yl]methoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCc2cn(CCOc3ccc(Cn4c(-c5ccc(O)cc5)c(C)c5cc(O)ccc54)cc3)nn2)C(C)(C)C)cc1.
What is the InChIKey of (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[[1-[2-[4-[[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]methyl]phenoxy]ethyl]triazol-4-yl]methoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The InChIKey is UFNURRJEDMUSML-GMXZWJQUSA-N. The full InChI is InChI=1S/C54H62N8O9S/c1-33-45-25-42(64)17-20-46(45)61(49(33)38-13-15-41(63)16-14-38)27-36-7-18-44(19-8-36)71-22-21-60-28-40(58-59-60)30-69-23-24-70-31-48(66)57-51(54(4,5)6)53(68)62-29-43(65)26-47(62)52(67)56-34(2)37-9-11-39(12-10-37)50-35(3)55-32-72-50/h7-20,25,28,32,34,43,47,51,63-65H,21-24,26-27,29-31H2,1-6H3,(H,56,67)(H,57,66)/t34-,43+,47-,51+/m0/s1.
What are the key properties of (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[[1-[2-[4-[[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]methyl]phenoxy]ethyl]triazol-4-yl]methoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[[1-[2-[4-[[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]methyl]phenoxy]ethyl]triazol-4-yl]methoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 999.20 g/mol, XLogP of 7.08, 20 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[[1-[2-[4-[[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]methyl]phenoxy]ethyl]triazol-4-yl]methoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 164610557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).