dimethyl 3-[[2-[2-[2-[2-[3-[[5-amino-4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]-5-[[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methyl-5-(prop-2-enoxycarbonylamino)phenoxy]methyl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]pentanedioate

C62H87N5O17Si — CID 165077502

IUPACdimethyl 3-[[2-[2-[2-[2-[3-[[5-amino-4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]-5-[[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methyl-5-(prop-2-enoxycarbonylamino)phenoxy]methyl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]pentanedioate
SMILESC=CCOC(=O)Nc1cc(OCc2cc(COc3cc(N)c(C(=O)N4CC(=C)C[C@H]4CC)cc3OC)cc(OCCOCCOCCOCC(=O)NC(CC(=O)OC)CC(=O)OC)c2)c(C)cc1C(=O)N1CC(=C)C[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C62H87N5O17Si/c1-14-16-81-61(73)65-52-33-53(42(5)25-50(52)60(72)67-35-41(4)24-47(67)38-84-85(12,13)62(6,7)8)82-36-43-26-44(37-83-55-32-51(63)49(31-54(55)74-9)59(71)66-34-40(3)23-46(66)15-2)28-48(27-43)80-22-21-78-18-17-77-19-20-79-39-56(68)64-45(29-57(69)75-10)30-58(70)76-11/h14,25-28,31-33,45-47H,1,3-4,15-24,29-30,34-39,63H2,2,5-13H3,(H,64,68)(H,65,73)/t46-,47+/m1/s1
InChIKeyYRRFJKMIHXSSSJ-ZYIRWWKFSA-N
MW1202.48 g/mol
LogP8.49
Rot. Bonds33

About dimethyl 3-[[2-[2-[2-[2-[3-[[5-amino-4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]-5-[[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methyl-5-(prop-2-enoxycarbonylamino)phenoxy]methyl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]pentanedioate

dimethyl 3-[[2-[2-[2-[2-[3-[[5-amino-4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]-5-[[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methyl-5-(prop-2-enoxycarbonylamino)phenoxy]methyl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]pentanedioate (PubChem CID 165077502) has the molecular formula C62H87N5O17Si and a molecular weight of 1202.48 g/mol. Its IUPAC name is dimethyl 3-[[2-[2-[2-[2-[3-[[5-amino-4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]-5-[[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methyl-5-(prop-2-enoxycarbonylamino)phenoxy]methyl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]pentanedioate.

Molecular Properties

Compound Namedimethyl 3-[[2-[2-[2-[2-[3-[[5-amino-4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]-5-[[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methyl-5-(prop-2-enoxycarbonylamino)phenoxy]methyl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]pentanedioate
PubChem CID165077502
Molecular FormulaC62H87N5O17Si
Molecular Weight1202.48 g/mol
Exact Mass1201.59
IUPAC Namedimethyl 3-[[2-[2-[2-[2-[3-[[5-amino-4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]-5-[[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methyl-5-(prop-2-enoxycarbonylamino)phenoxy]methyl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]pentanedioate
SMILESC=CCOC(=O)Nc1cc(OCc2cc(COc3cc(N)c(C(=O)N4CC(=C)C[C@H]4CC)cc3OC)cc(OCCOCCOCCOCC(=O)NC(CC(=O)OC)CC(=O)OC)c2)c(C)cc1C(=O)N1CC(=C)C[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C62H87N5O17Si/c1-14-16-81-61(73)65-52-33-53(42(5)25-50(52)60(72)67-35-41(4)24-47(67)38-84-85(12,13)62(6,7)8)82-36-43-26-44(37-83-55-32-51(63)49(31-54(55)74-9)59(71)66-34-40(3)23-46(66)15-2)28-48(27-43)80-22-21-78-18-17-77-19-20-79-39-56(68)64-45(29-57(69)75-10)30-58(70)76-11/h14,25-28,31-33,45-47H,1,3-4,15-24,29-30,34-39,63H2,2,5-13H3,(H,64,68)(H,65,73)/t46-,47+/m1/s1
InChIKeyYRRFJKMIHXSSSJ-ZYIRWWKFSA-N
XLogP8.49
TPSA260.51 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds33
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001202.48
LogP ≤ 58.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze dimethyl 3-[[2-[2-[2-[2-[3-[[5-amino-4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]-5-[[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methyl-5-(prop-2-enoxycarbonylamino)phenoxy]methyl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]pentanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[[2-[2-[2-[2-[3-[[5-amino-4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]-5-[[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methyl-5-(prop-2-enoxycarbonylamino)phenoxy]methyl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]pentanedioate?
The IUPAC name of dimethyl 3-[[2-[2-[2-[2-[3-[[5-amino-4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]-5-[[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methyl-5-(prop-2-enoxycarbonylamino)phenoxy]methyl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]pentanedioate (CID 165077502) is dimethyl 3-[[2-[2-[2-[2-[3-[[5-amino-4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]-5-[[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methyl-5-(prop-2-enoxycarbonylamino)phenoxy]methyl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]pentanedioate.
What is the SMILES notation for dimethyl 3-[[2-[2-[2-[2-[3-[[5-amino-4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]-5-[[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methyl-5-(prop-2-enoxycarbonylamino)phenoxy]methyl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]pentanedioate?
The canonical SMILES for dimethyl 3-[[2-[2-[2-[2-[3-[[5-amino-4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]-5-[[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methyl-5-(prop-2-enoxycarbonylamino)phenoxy]methyl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]pentanedioate is C=CCOC(=O)Nc1cc(OCc2cc(COc3cc(N)c(C(=O)N4CC(=C)C[C@H]4CC)cc3OC)cc(OCCOCCOCCOCC(=O)NC(CC(=O)OC)CC(=O)OC)c2)c(C)cc1C(=O)N1CC(=C)C[C@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of dimethyl 3-[[2-[2-[2-[2-[3-[[5-amino-4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]-5-[[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methyl-5-(prop-2-enoxycarbonylamino)phenoxy]methyl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]pentanedioate?
The InChIKey is YRRFJKMIHXSSSJ-ZYIRWWKFSA-N. The full InChI is InChI=1S/C62H87N5O17Si/c1-14-16-81-61(73)65-52-33-53(42(5)25-50(52)60(72)67-35-41(4)24-47(67)38-84-85(12,13)62(6,7)8)82-36-43-26-44(37-83-55-32-51(63)49(31-54(55)74-9)59(71)66-34-40(3)23-46(66)15-2)28-48(27-43)80-22-21-78-18-17-77-19-20-79-39-56(68)64-45(29-57(69)75-10)30-58(70)76-11/h14,25-28,31-33,45-47H,1,3-4,15-24,29-30,34-39,63H2,2,5-13H3,(H,64,68)(H,65,73)/t46-,47+/m1/s1.
What are the key properties of dimethyl 3-[[2-[2-[2-[2-[3-[[5-amino-4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]-5-[[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methyl-5-(prop-2-enoxycarbonylamino)phenoxy]methyl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]pentanedioate?
dimethyl 3-[[2-[2-[2-[2-[3-[[5-amino-4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]-5-[[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methyl-5-(prop-2-enoxycarbonylamino)phenoxy]methyl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]pentanedioate has a molecular weight of 1202.48 g/mol, XLogP of 8.49, 33 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[[2-[2-[2-[2-[3-[[5-amino-4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]-5-[[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methyl-5-(prop-2-enoxycarbonylamino)phenoxy]methyl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]pentanedioate is sourced from PubChem (CID 165077502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).