methyl (3S,4R)-3-[(2S,4S)-2-[2-[4-[(2S,5S)-1-[4-(8-aza-5-silaspiro[4.5]decan-8-yl)-3,5-difluorophenyl]-5-[4-[2-[(2S,4S)-1-[(2S)-4-methoxy-2-[(1R)-1-methoxyethyl]-4-oxobutanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-2-oxoethyl]phenyl]pyrrolidin-2-yl]phenyl]acetyl]-4-(methoxymethyl)pyrrolidine-1-carbonyl]-4-methoxypentanoate;methyl (3S,4R)-3-[(2S)-2-[2-[4-[(2S,5S)-1-[4-(8-aza-5-silaspiro[4.5]decan-8-yl)-3,5-difluorophenyl]-5-[4-[2-[(2S,4S)-1-[(2S)-4-methoxy-2-[(1R)-1-methoxyethyl]-4-oxobutanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-2-oxoethyl]phenyl]pyrrolidin-2-yl]phenyl]acetyl]pyrrolidine-1-carbonyl]-4-methoxypentanoate

C122H164F4N8O23Si2 — CID 160643828

About methyl (3S,4R)-3-[(2S,4S)-2-[2-[4-[(2S,5S)-1-[4-(8-aza-5-silaspiro[4.5]decan-8-yl)-3,5-difluorophenyl]-5-[4-[2-[(2S,4S)-1-[(2S)-4-methoxy-2-[(1R)-1-methoxyethyl]-4-oxobutanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-2-oxoethyl]phenyl]pyrrolidin-2-yl]phenyl]acetyl]-4-(methoxymethyl)pyrrolidine-1-carbonyl]-4-methoxypentanoate;methyl (3S,4R)-3-[(2S)-2-[2-[4-[(2S,5S)-1-[4-(8-aza-5-silaspiro[4.5]decan-8-yl)-3,5-difluorophenyl]-5-[4-[2-[(2S,4S)-1-[(2S)-4-methoxy-2-[(1R)-1-methoxyethyl]-4-oxobutanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-2-oxoethyl]phenyl]pyrrolidin-2-yl]phenyl]acetyl]pyrrolidine-1-carbonyl]-4-methoxypentanoate

methyl (3S,4R)-3-[(2S,4S)-2-[2-[4-[(2S,5S)-1-[4-(8-aza-5-silaspiro[4.5]decan-8-yl)-3,5-difluorophenyl]-5-[4-[2-[(2S,4S)-1-[(2S)-4-methoxy-2-[(1R)-1-methoxyethyl]-4-oxobutanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-2-oxoethyl]phenyl]pyrrolidin-2-yl]phenyl]acetyl]-4-(methoxymethyl)pyrrolidine-1-carbonyl]-4-methoxypentanoate;methyl (3S,4R)-3-[(2S)-2-[2-[4-[(2S,5S)-1-[4-(8-aza-5-silaspiro[4.5]decan-8-yl)-3,5-difluorophenyl]-5-[4-[2-[(2S,4S)-1-[(2S)-4-methoxy-2-[(1R)-1-methoxyethyl]-4-oxobutanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-2-oxoethyl]phenyl]pyrrolidin-2-yl]phenyl]acetyl]pyrrolidine-1-carbonyl]-4-methoxypentanoate (PubChem CID 160643828) has the molecular formula C122H164F4N8O23Si2 and a molecular weight of 2242.85 g/mol. Its IUPAC name is methyl (3S,4R)-3-[(2S,4S)-2-[2-[4-[(2S,5S)-1-[4-(8-aza-5-silaspiro[4.5]decan-8-yl)-3,5-difluorophenyl]-5-[4-[2-[(2S,4S)-1-[(2S)-4-methoxy-2-[(1R)-1-methoxyethyl]-4-oxobutanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-2-oxoethyl]phenyl]pyrrolidin-2-yl]phenyl]acetyl]-4-(methoxymethyl)pyrrolidine-1-carbonyl]-4-methoxypentanoate;methyl (3S,4R)-3-[(2S)-2-[2-[4-[(2S,5S)-1-[4-(8-aza-5-silaspiro[4.5]decan-8-yl)-3,5-difluorophenyl]-5-[4-[2-[(2S,4S)-1-[(2S)-4-methoxy-2-[(1R)-1-methoxyethyl]-4-oxobutanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-2-oxoethyl]phenyl]pyrrolidin-2-yl]phenyl]acetyl]pyrrolidine-1-carbonyl]-4-methoxypentanoate.

Molecular Properties

• Compound Name: methyl (3S,4R)-3-[(2S,4S)-2-[2-[4-[(2S,5S)-1-[4-(8-aza-5-silaspiro[4.5]decan-8-yl)-3,5-difluorophenyl]-5-[4-[2-[(2S,4S)-1-[(2S)-4-methoxy-2-[(1R)-1-methoxyethyl]-4-oxobutanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-2-oxoethyl]phenyl]pyrrolidin-2-yl]phenyl]acetyl]-4-(methoxymethyl)pyrrolidine-1-carbonyl]-4-methoxypentanoate;methyl (3S,4R)-3-[(2S)-2-[2-[4-[(2S,5S)-1-[4-(8-aza-5-silaspiro[4.5]decan-8-yl)-3,5-difluorophenyl]-5-[4-[2-[(2S,4S)-1-[(2S)-4-methoxy-2-[(1R)-1-methoxyethyl]-4-oxobutanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-2-oxoethyl]phenyl]pyrrolidin-2-yl]phenyl]acetyl]pyrrolidine-1-carbonyl]-4-methoxypentanoate
• PubChem CID: 160643828
• Molecular Formula: C122H164F4N8O23Si2
• Molecular Weight: 2242.85 g/mol
• Exact Mass: 2241.14
• IUPAC Name: methyl (3S,4R)-3-[(2S,4S)-2-[2-[4-[(2S,5S)-1-[4-(8-aza-5-silaspiro[4.5]decan-8-yl)-3,5-difluorophenyl]-5-[4-[2-[(2S,4S)-1-[(2S)-4-methoxy-2-[(1R)-1-methoxyethyl]-4-oxobutanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-2-oxoethyl]phenyl]pyrrolidin-2-yl]phenyl]acetyl]-4-(methoxymethyl)pyrrolidine-1-carbonyl]-4-methoxypentanoate;methyl (3S,4R)-3-[(2S)-2-[2-[4-[(2S,5S)-1-[4-(8-aza-5-silaspiro[4.5]decan-8-yl)-3,5-difluorophenyl]-5-[4-[2-[(2S,4S)-1-[(2S)-4-methoxy-2-[(1R)-1-methoxyethyl]-4-oxobutanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-2-oxoethyl]phenyl]pyrrolidin-2-yl]phenyl]acetyl]pyrrolidine-1-carbonyl]-4-methoxypentanoate
• SMILES: COC[C@H]1C[C@@H](C(=O)Cc2ccc([C@@H]3CC[C@@H](c4ccc(CC(=O)[C@@H]5CCCN5C(=O)[C@@H](CC(=O)OC)[C@@H](C)OC)cc4)N3c3cc(F)c(N4CC[Si]5(CCCC5)CC4)c(F)c3)cc2)N(C(=O)[C@@H](CC(=O)OC)[C@@H](C)OC)C1.COC[C@H]1C[C@@H](C(=O)Cc2ccc([C@@H]3CC[C@@H](c4ccc(CC(=O)[C@@H]5C[C@H](COC)CN5C(=O)[C@@H](CC(=O)OC)[C@@H](C)OC)cc4)N3c3cc(F)c(N4CC[Si]5(CCCC5)CC4)c(F)c3)cc2)N(C(=O)[C@@H](CC(=O)OC)[C@@H](C)OC)C1
• InChI: InChI=1S/C62H84F2N4O12Si.C60H80F2N4O11Si/c1-39(77-5)48(33-58(71)79-7)61(73)66-35-43(37-75-3)27-54(66)56(69)29-41-11-15-45(16-12-41)52-19-20-53(68(52)47-31-50(63)60(51(64)32-47)65-21-25-81(26-22-65)23-9-10-24-81)46-17-13-42(14-18-46)30-57(70)55-28-44(38-76-4)36-67(55)62(74)49(40(2)78-6)34-59(72)80-8;1-38(74-4)46(34-56(69)76-6)59(71)64-22-10-11-52(64)54(67)30-40-12-16-43(17-13-40)50-20-21-51(66(50)45-32-48(61)58(49(62)33-45)63-23-27-78(28-24-63)25-8-9-26-78)44-18-14-41(15-19-44)31-55(68)53-29-42(37-73-3)36-65(53)60(72)47(39(2)75-5)35-57(70)77-7/h11-18,31-32,39-40,43-44,48-49,52-55H,9-10,19-30,33-38H2,1-8H3;12-19,32-33,38-39,42,46-47,50-53H,8-11,20-31,34-37H2,1-7H3/t39-,40-,43+,44+,48+,49+,52+,53+,54+,55+;38-,39-,42+,46+,47+,50+,51+,52+,53+/m11/s1
• InChIKey: RJNIBUXXEZPFLA-NYEKYBFSSA-N
• XLogP: 17.11
• TPSA: 332.29 Ų
• H-Bond Acceptors: 27
• Rotatable Bonds: 46
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2242.85
LogP ≤ 5	17.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R)-3-[(2S,4S)-2-[2-[4-[(2S,5S)-1-[4-(8-aza-5-silaspiro[4.5]decan-8-yl)-3,5-difluorophenyl]-5-[4-[2-[(2S,4S)-1-[(2S)-4-methoxy-2-[(1R)-1-methoxyethyl]-4-oxobutanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-2-oxoethyl]phenyl]pyrrolidin-2-yl]phenyl]acetyl]-4-(methoxymethyl)pyrrolidine-1-carbonyl]-4-methoxypentanoate;methyl (3S,4R)-3-[(2S)-2-[2-[4-[(2S,5S)-1-[4-(8-aza-5-silaspiro[4.5]decan-8-yl)-3,5-difluorophenyl]-5-[4-[2-[(2S,4S)-1-[(2S)-4-methoxy-2-[(1R)-1-methoxyethyl]-4-oxobutanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-2-oxoethyl]phenyl]pyrrolidin-2-yl]phenyl]acetyl]pyrrolidine-1-carbonyl]-4-methoxypentanoate?

The IUPAC name of methyl (3S,4R)-3-[(2S,4S)-2-[2-[4-[(2S,5S)-1-[4-(8-aza-5-silaspiro[4.5]decan-8-yl)-3,5-difluorophenyl]-5-[4-[2-[(2S,4S)-1-[(2S)-4-methoxy-2-[(1R)-1-methoxyethyl]-4-oxobutanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-2-oxoethyl]phenyl]pyrrolidin-2-yl]phenyl]acetyl]-4-(methoxymethyl)pyrrolidine-1-carbonyl]-4-methoxypentanoate;methyl (3S,4R)-3-[(2S)-2-[2-[4-[(2S,5S)-1-[4-(8-aza-5-silaspiro[4.5]decan-8-yl)-3,5-difluorophenyl]-5-[4-[2-[(2S,4S)-1-[(2S)-4-methoxy-2-[(1R)-1-methoxyethyl]-4-oxobutanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-2-oxoethyl]phenyl]pyrrolidin-2-yl]phenyl]acetyl]pyrrolidine-1-carbonyl]-4-methoxypentanoate (CID 160643828) is methyl (3S,4R)-3-[(2S,4S)-2-[2-[4-[(2S,5S)-1-[4-(8-aza-5-silaspiro[4.5]decan-8-yl)-3,5-difluorophenyl]-5-[4-[2-[(2S,4S)-1-[(2S)-4-methoxy-2-[(1R)-1-methoxyethyl]-4-oxobutanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-2-oxoethyl]phenyl]pyrrolidin-2-yl]phenyl]acetyl]-4-(methoxymethyl)pyrrolidine-1-carbonyl]-4-methoxypentanoate;methyl (3S,4R)-3-[(2S)-2-[2-[4-[(2S,5S)-1-[4-(8-aza-5-silaspiro[4.5]decan-8-yl)-3,5-difluorophenyl]-5-[4-[2-[(2S,4S)-1-[(2S)-4-methoxy-2-[(1R)-1-methoxyethyl]-4-oxobutanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-2-oxoethyl]phenyl]pyrrolidin-2-yl]phenyl]acetyl]pyrrolidine-1-carbonyl]-4-methoxypentanoate.

What is the SMILES notation for methyl (3S,4R)-3-[(2S,4S)-2-[2-[4-[(2S,5S)-1-[4-(8-aza-5-silaspiro[4.5]decan-8-yl)-3,5-difluorophenyl]-5-[4-[2-[(2S,4S)-1-[(2S)-4-methoxy-2-[(1R)-1-methoxyethyl]-4-oxobutanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-2-oxoethyl]phenyl]pyrrolidin-2-yl]phenyl]acetyl]-4-(methoxymethyl)pyrrolidine-1-carbonyl]-4-methoxypentanoate;methyl (3S,4R)-3-[(2S)-2-[2-[4-[(2S,5S)-1-[4-(8-aza-5-silaspiro[4.5]decan-8-yl)-3,5-difluorophenyl]-5-[4-[2-[(2S,4S)-1-[(2S)-4-methoxy-2-[(1R)-1-methoxyethyl]-4-oxobutanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-2-oxoethyl]phenyl]pyrrolidin-2-yl]phenyl]acetyl]pyrrolidine-1-carbonyl]-4-methoxypentanoate?

The canonical SMILES for methyl (3S,4R)-3-[(2S,4S)-2-[2-[4-[(2S,5S)-1-[4-(8-aza-5-silaspiro[4.5]decan-8-yl)-3,5-difluorophenyl]-5-[4-[2-[(2S,4S)-1-[(2S)-4-methoxy-2-[(1R)-1-methoxyethyl]-4-oxobutanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-2-oxoethyl]phenyl]pyrrolidin-2-yl]phenyl]acetyl]-4-(methoxymethyl)pyrrolidine-1-carbonyl]-4-methoxypentanoate;methyl (3S,4R)-3-[(2S)-2-[2-[4-[(2S,5S)-1-[4-(8-aza-5-silaspiro[4.5]decan-8-yl)-3,5-difluorophenyl]-5-[4-[2-[(2S,4S)-1-[(2S)-4-methoxy-2-[(1R)-1-methoxyethyl]-4-oxobutanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-2-oxoethyl]phenyl]pyrrolidin-2-yl]phenyl]acetyl]pyrrolidine-1-carbonyl]-4-methoxypentanoate is COC[C@H]1C[C@@H](C(=O)Cc2ccc([C@@H]3CC[C@@H](c4ccc(CC(=O)[C@@H]5CCCN5C(=O)[C@@H](CC(=O)OC)[C@@H](C)OC)cc4)N3c3cc(F)c(N4CC[Si]5(CCCC5)CC4)c(F)c3)cc2)N(C(=O)[C@@H](CC(=O)OC)[C@@H](C)OC)C1.COC[C@H]1C[C@@H](C(=O)Cc2ccc([C@@H]3CC[C@@H](c4ccc(CC(=O)[C@@H]5C[C@H](COC)CN5C(=O)[C@@H](CC(=O)OC)[C@@H](C)OC)cc4)N3c3cc(F)c(N4CC[Si]5(CCCC5)CC4)c(F)c3)cc2)N(C(=O)[C@@H](CC(=O)OC)[C@@H](C)OC)C1.

What is the InChIKey of methyl (3S,4R)-3-[(2S,4S)-2-[2-[4-[(2S,5S)-1-[4-(8-aza-5-silaspiro[4.5]decan-8-yl)-3,5-difluorophenyl]-5-[4-[2-[(2S,4S)-1-[(2S)-4-methoxy-2-[(1R)-1-methoxyethyl]-4-oxobutanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-2-oxoethyl]phenyl]pyrrolidin-2-yl]phenyl]acetyl]-4-(methoxymethyl)pyrrolidine-1-carbonyl]-4-methoxypentanoate;methyl (3S,4R)-3-[(2S)-2-[2-[4-[(2S,5S)-1-[4-(8-aza-5-silaspiro[4.5]decan-8-yl)-3,5-difluorophenyl]-5-[4-[2-[(2S,4S)-1-[(2S)-4-methoxy-2-[(1R)-1-methoxyethyl]-4-oxobutanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-2-oxoethyl]phenyl]pyrrolidin-2-yl]phenyl]acetyl]pyrrolidine-1-carbonyl]-4-methoxypentanoate?

The InChIKey is RJNIBUXXEZPFLA-NYEKYBFSSA-N. The full InChI is InChI=1S/C62H84F2N4O12Si.C60H80F2N4O11Si/c1-39(77-5)48(33-58(71)79-7)61(73)66-35-43(37-75-3)27-54(66)56(69)29-41-11-15-45(16-12-41)52-19-20-53(68(52)47-31-50(63)60(51(64)32-47)65-21-25-81(26-22-65)23-9-10-24-81)46-17-13-42(14-18-46)30-57(70)55-28-44(38-76-4)36-67(55)62(74)49(40(2)78-6)34-59(72)80-8;1-38(74-4)46(34-56(69)76-6)59(71)64-22-10-11-52(64)54(67)30-40-12-16-43(17-13-40)50-20-21-51(66(50)45-32-48(61)58(49(62)33-45)63-23-27-78(28-24-63)25-8-9-26-78)44-18-14-41(15-19-44)31-55(68)53-29-42(37-73-3)36-65(53)60(72)47(39(2)75-5)35-57(70)77-7/h11-18,31-32,39-40,43-44,48-49,52-55H,9-10,19-30,33-38H2,1-8H3;12-19,32-33,38-39,42,46-47,50-53H,8-11,20-31,34-37H2,1-7H3/t39-,40-,43+,44+,48+,49+,52+,53+,54+,55+;38-,39-,42+,46+,47+,50+,51+,52+,53+/m11/s1.

What are the key properties of methyl (3S,4R)-3-[(2S,4S)-2-[2-[4-[(2S,5S)-1-[4-(8-aza-5-silaspiro[4.5]decan-8-yl)-3,5-difluorophenyl]-5-[4-[2-[(2S,4S)-1-[(2S)-4-methoxy-2-[(1R)-1-methoxyethyl]-4-oxobutanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-2-oxoethyl]phenyl]pyrrolidin-2-yl]phenyl]acetyl]-4-(methoxymethyl)pyrrolidine-1-carbonyl]-4-methoxypentanoate;methyl (3S,4R)-3-[(2S)-2-[2-[4-[(2S,5S)-1-[4-(8-aza-5-silaspiro[4.5]decan-8-yl)-3,5-difluorophenyl]-5-[4-[2-[(2S,4S)-1-[(2S)-4-methoxy-2-[(1R)-1-methoxyethyl]-4-oxobutanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-2-oxoethyl]phenyl]pyrrolidin-2-yl]phenyl]acetyl]pyrrolidine-1-carbonyl]-4-methoxypentanoate?

methyl (3S,4R)-3-[(2S,4S)-2-[2-[4-[(2S,5S)-1-[4-(8-aza-5-silaspiro[4.5]decan-8-yl)-3,5-difluorophenyl]-5-[4-[2-[(2S,4S)-1-[(2S)-4-methoxy-2-[(1R)-1-methoxyethyl]-4-oxobutanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-2-oxoethyl]phenyl]pyrrolidin-2-yl]phenyl]acetyl]-4-(methoxymethyl)pyrrolidine-1-carbonyl]-4-methoxypentanoate;methyl (3S,4R)-3-[(2S)-2-[2-[4-[(2S,5S)-1-[4-(8-aza-5-silaspiro[4.5]decan-8-yl)-3,5-difluorophenyl]-5-[4-[2-[(2S,4S)-1-[(2S)-4-methoxy-2-[(1R)-1-methoxyethyl]-4-oxobutanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-2-oxoethyl]phenyl]pyrrolidin-2-yl]phenyl]acetyl]pyrrolidine-1-carbonyl]-4-methoxypentanoate has a molecular weight of 2242.85 g/mol, XLogP of 17.11, 46 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S,4R)-3-[(2S,4S)-2-[2-[4-[(2S,5S)-1-[4-(8-aza-5-silaspiro[4.5]decan-8-yl)-3,5-difluorophenyl]-5-[4-[2-[(2S,4S)-1-[(2S)-4-methoxy-2-[(1R)-1-methoxyethyl]-4-oxobutanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-2-oxoethyl]phenyl]pyrrolidin-2-yl]phenyl]acetyl]-4-(methoxymethyl)pyrrolidine-1-carbonyl]-4-methoxypentanoate;methyl (3S,4R)-3-[(2S)-2-[2-[4-[(2S,5S)-1-[4-(8-aza-5-silaspiro[4.5]decan-8-yl)-3,5-difluorophenyl]-5-[4-[2-[(2S,4S)-1-[(2S)-4-methoxy-2-[(1R)-1-methoxyethyl]-4-oxobutanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-2-oxoethyl]phenyl]pyrrolidin-2-yl]phenyl]acetyl]pyrrolidine-1-carbonyl]-4-methoxypentanoate is sourced from PubChem (CID 160643828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).