(2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R)-2-(1,3-dioxoisoindol-2-yl)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide

C61H70F3N7O10S — CID 138693704

IUPAC(2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R)-2-(1,3-dioxoisoindol-2-yl)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc([C@H](CN2C(=O)c3ccccc3C2=O)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCOc2cc(F)c([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3CC(C)(C)F)c(F)c2)C(C)(C)C)cc1
InChIInChI=1S/C61H70F3N7O10S/c1-35-26-44-41-12-10-11-15-47(41)66-52(44)53(71(35)33-61(6,7)64)51-45(62)28-40(29-46(51)63)81-25-24-79-21-20-78-22-23-80-32-50(73)68-55(60(3,4)5)59(77)69-30-39(72)27-49(69)56(74)67-48(31-70-57(75)42-13-8-9-14-43(42)58(70)76)37-16-18-38(19-17-37)54-36(2)65-34-82-54/h8-19,28-29,34-35,39,48-49,53,55,66,72H,20-27,30-33H2,1-7H3,(H,67,74)(H,68,73)/t35-,39-,48+,49+,53-,55-/m1/s1
InChIKeyIZDYYTGDVXMCPJ-AGTZVIRSSA-N
MW1150.33 g/mol
LogP8.04
Rot. Bonds23

About (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R)-2-(1,3-dioxoisoindol-2-yl)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R)-2-(1,3-dioxoisoindol-2-yl)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 138693704) has the molecular formula C61H70F3N7O10S and a molecular weight of 1150.33 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R)-2-(1,3-dioxoisoindol-2-yl)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R)-2-(1,3-dioxoisoindol-2-yl)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID138693704
Molecular FormulaC61H70F3N7O10S
Molecular Weight1150.33 g/mol
Exact Mass1149.49
IUPAC Name(2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R)-2-(1,3-dioxoisoindol-2-yl)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc([C@H](CN2C(=O)c3ccccc3C2=O)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCOc2cc(F)c([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3CC(C)(C)F)c(F)c2)C(C)(C)C)cc1
InChIInChI=1S/C61H70F3N7O10S/c1-35-26-44-41-12-10-11-15-47(41)66-52(44)53(71(35)33-61(6,7)64)51-45(62)28-40(29-46(51)63)81-25-24-79-21-20-78-22-23-80-32-50(73)68-55(60(3,4)5)59(77)69-30-39(72)27-49(69)56(74)67-48(31-70-57(75)42-13-8-9-14-43(42)58(70)76)37-16-18-38(19-17-37)54-36(2)65-34-82-54/h8-19,28-29,34-35,39,48-49,53,55,66,72H,20-27,30-33H2,1-7H3,(H,67,74)(H,68,73)/t35-,39-,48+,49+,53-,55-/m1/s1
InChIKeyIZDYYTGDVXMCPJ-AGTZVIRSSA-N
XLogP8.04
TPSA204.96 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds23
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001150.33
LogP ≤ 58.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R)-2-(1,3-dioxoisoindol-2-yl)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R)-2-(1,3-dioxoisoindol-2-yl)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R)-2-(1,3-dioxoisoindol-2-yl)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide (CID 138693704) is (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R)-2-(1,3-dioxoisoindol-2-yl)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R)-2-(1,3-dioxoisoindol-2-yl)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R)-2-(1,3-dioxoisoindol-2-yl)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc([C@H](CN2C(=O)c3ccccc3C2=O)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCOc2cc(F)c([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3CC(C)(C)F)c(F)c2)C(C)(C)C)cc1.
What is the InChIKey of (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R)-2-(1,3-dioxoisoindol-2-yl)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is IZDYYTGDVXMCPJ-AGTZVIRSSA-N. The full InChI is InChI=1S/C61H70F3N7O10S/c1-35-26-44-41-12-10-11-15-47(41)66-52(44)53(71(35)33-61(6,7)64)51-45(62)28-40(29-46(51)63)81-25-24-79-21-20-78-22-23-80-32-50(73)68-55(60(3,4)5)59(77)69-30-39(72)27-49(69)56(74)67-48(31-70-57(75)42-13-8-9-14-43(42)58(70)76)37-16-18-38(19-17-37)54-36(2)65-34-82-54/h8-19,28-29,34-35,39,48-49,53,55,66,72H,20-27,30-33H2,1-7H3,(H,67,74)(H,68,73)/t35-,39-,48+,49+,53-,55-/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R)-2-(1,3-dioxoisoindol-2-yl)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R)-2-(1,3-dioxoisoindol-2-yl)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 1150.33 g/mol, XLogP of 8.04, 23 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R)-2-(1,3-dioxoisoindol-2-yl)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 138693704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).