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

C55H61FN8O9S — CID 164626950

IUPAC(4R)-2-[(2R)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-[2-[[1-[2-[4-[[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]methyl]phenoxy]ethyl]triazol-4-yl]methoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-1-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)N2C[C@H](O)CC2C(=O)[C@H](NC(=O)C2(F)CC2)C(C)(C)C)c(OCCOCc2cn(CCOc3ccc(Cn4c(-c5ccc(O)cc5)c(C)c5cc(O)ccc54)cc3)nn2)c1
InChIInChI=1S/C55H61FN8O9S/c1-33-44-25-41(66)14-17-45(44)63(48(33)36-10-12-40(65)13-11-36)28-35-6-15-43(16-7-35)72-21-20-62-29-39(60-61-62)31-71-22-23-73-47-24-37(50-34(2)58-32-74-50)8-9-38(47)27-57-53(70)64-30-42(67)26-46(64)49(68)51(54(3,4)5)59-52(69)55(56)18-19-55/h6-17,24-25,29,32,42,46,51,65-67H,18-23,26-28,30-31H2,1-5H3,(H,57,70)(H,59,69)/t42-,46?,51+/m1/s1
InChIKeyVYYKTWKDERPACN-FFDUFJBXSA-N
MW1029.20 g/mol
LogP8.02
Rot. Bonds20

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

(4R)-2-[(2R)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-[2-[[1-[2-[4-[[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]methyl]phenoxy]ethyl]triazol-4-yl]methoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-1-carboxamide (PubChem CID 164626950) has the molecular formula C55H61FN8O9S and a molecular weight of 1029.20 g/mol. Its IUPAC name is (4R)-2-[(2R)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-[2-[[1-[2-[4-[[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]methyl]phenoxy]ethyl]triazol-4-yl]methoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(4R)-2-[(2R)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-[2-[[1-[2-[4-[[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]methyl]phenoxy]ethyl]triazol-4-yl]methoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-1-carboxamide
PubChem CID164626950
Molecular FormulaC55H61FN8O9S
Molecular Weight1029.20 g/mol
Exact Mass1028.43
IUPAC Name(4R)-2-[(2R)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-[2-[[1-[2-[4-[[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]methyl]phenoxy]ethyl]triazol-4-yl]methoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-1-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)N2C[C@H](O)CC2C(=O)[C@H](NC(=O)C2(F)CC2)C(C)(C)C)c(OCCOCc2cn(CCOc3ccc(Cn4c(-c5ccc(O)cc5)c(C)c5cc(O)ccc54)cc3)nn2)c1
InChIInChI=1S/C55H61FN8O9S/c1-33-44-25-41(66)14-17-45(44)63(48(33)36-10-12-40(65)13-11-36)28-35-6-15-43(16-7-35)72-21-20-62-29-39(60-61-62)31-71-22-23-73-47-24-37(50-34(2)58-32-74-50)8-9-38(47)27-57-53(70)64-30-42(67)26-46(64)49(68)51(54(3,4)5)59-52(69)55(56)18-19-55/h6-17,24-25,29,32,42,46,51,65-67H,18-23,26-28,30-31H2,1-5H3,(H,57,70)(H,59,69)/t42-,46?,51+/m1/s1
InChIKeyVYYKTWKDERPACN-FFDUFJBXSA-N
XLogP8.02
TPSA215.42 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001029.20
LogP ≤ 58.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-2-[(2R)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-[2-[[1-[2-[4-[[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]methyl]phenoxy]ethyl]triazol-4-yl]methoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-1-carboxamide?
The IUPAC name of (4R)-2-[(2R)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-[2-[[1-[2-[4-[[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]methyl]phenoxy]ethyl]triazol-4-yl]methoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-1-carboxamide (CID 164626950) is (4R)-2-[(2R)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-[2-[[1-[2-[4-[[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]methyl]phenoxy]ethyl]triazol-4-yl]methoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (4R)-2-[(2R)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-[2-[[1-[2-[4-[[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]methyl]phenoxy]ethyl]triazol-4-yl]methoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-1-carboxamide?
The canonical SMILES for (4R)-2-[(2R)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-[2-[[1-[2-[4-[[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]methyl]phenoxy]ethyl]triazol-4-yl]methoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-1-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)N2C[C@H](O)CC2C(=O)[C@H](NC(=O)C2(F)CC2)C(C)(C)C)c(OCCOCc2cn(CCOc3ccc(Cn4c(-c5ccc(O)cc5)c(C)c5cc(O)ccc54)cc3)nn2)c1.
What is the InChIKey of (4R)-2-[(2R)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-[2-[[1-[2-[4-[[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]methyl]phenoxy]ethyl]triazol-4-yl]methoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-1-carboxamide?
The InChIKey is VYYKTWKDERPACN-FFDUFJBXSA-N. The full InChI is InChI=1S/C55H61FN8O9S/c1-33-44-25-41(66)14-17-45(44)63(48(33)36-10-12-40(65)13-11-36)28-35-6-15-43(16-7-35)72-21-20-62-29-39(60-61-62)31-71-22-23-73-47-24-37(50-34(2)58-32-74-50)8-9-38(47)27-57-53(70)64-30-42(67)26-46(64)49(68)51(54(3,4)5)59-52(69)55(56)18-19-55/h6-17,24-25,29,32,42,46,51,65-67H,18-23,26-28,30-31H2,1-5H3,(H,57,70)(H,59,69)/t42-,46?,51+/m1/s1.
What are the key properties of (4R)-2-[(2R)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-[2-[[1-[2-[4-[[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]methyl]phenoxy]ethyl]triazol-4-yl]methoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-1-carboxamide?
(4R)-2-[(2R)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-[2-[[1-[2-[4-[[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]methyl]phenoxy]ethyl]triazol-4-yl]methoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-1-carboxamide has a molecular weight of 1029.20 g/mol, XLogP of 8.02, 20 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-[(2R)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-[2-[[1-[2-[4-[[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]methyl]phenoxy]ethyl]triazol-4-yl]methoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 164626950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).