ditert-butyl (2S)-2-[1-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[11-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl]amino]undecanoylamino]-1-oxohexan-2-yl]amino]ethenylamino]pentanedioate

C52H92N6O11 — CID 89055044

IUPACditert-butyl (2S)-2-[1-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[11-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl]amino]undecanoylamino]-1-oxohexan-2-yl]amino]ethenylamino]pentanedioate
SMILESC=C(N[C@@H](CCCCNC(=O)CCCCCCCCCCN(CC(=O)OC(C)(C)C)Cc1nccn1CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C52H92N6O11/c1-38(56-40(47(64)69-52(14,15)16)29-30-43(60)65-48(2,3)4)55-39(46(63)68-51(11,12)13)27-24-25-31-54-42(59)28-23-21-19-17-18-20-22-26-33-57(36-44(61)66-49(5,6)7)35-41-53-32-34-58(41)37-45(62)67-50(8,9)10/h32,34,39-40,55-56H,1,17-31,33,35-37H2,2-16H3,(H,54,59)/t39-,40-/m0/s1
InChIKeySJWOLBAGYSJYNJ-ZAQUEYBZSA-N
MW977.34 g/mol
LogP8.36
Rot. Bonds31

About ditert-butyl (2S)-2-[1-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[11-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl]amino]undecanoylamino]-1-oxohexan-2-yl]amino]ethenylamino]pentanedioate

ditert-butyl (2S)-2-[1-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[11-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl]amino]undecanoylamino]-1-oxohexan-2-yl]amino]ethenylamino]pentanedioate (PubChem CID 89055044) has the molecular formula C52H92N6O11 and a molecular weight of 977.34 g/mol. Its IUPAC name is ditert-butyl (2S)-2-[1-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[11-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl]amino]undecanoylamino]-1-oxohexan-2-yl]amino]ethenylamino]pentanedioate.

Molecular Properties

Compound Nameditert-butyl (2S)-2-[1-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[11-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl]amino]undecanoylamino]-1-oxohexan-2-yl]amino]ethenylamino]pentanedioate
PubChem CID89055044
Molecular FormulaC52H92N6O11
Molecular Weight977.34 g/mol
Exact Mass976.68
IUPAC Nameditert-butyl (2S)-2-[1-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[11-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl]amino]undecanoylamino]-1-oxohexan-2-yl]amino]ethenylamino]pentanedioate
SMILESC=C(N[C@@H](CCCCNC(=O)CCCCCCCCCCN(CC(=O)OC(C)(C)C)Cc1nccn1CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C52H92N6O11/c1-38(56-40(47(64)69-52(14,15)16)29-30-43(60)65-48(2,3)4)55-39(46(63)68-51(11,12)13)27-24-25-31-54-42(59)28-23-21-19-17-18-20-22-26-33-57(36-44(61)66-49(5,6)7)35-41-53-32-34-58(41)37-45(62)67-50(8,9)10/h32,34,39-40,55-56H,1,17-31,33,35-37H2,2-16H3,(H,54,59)/t39-,40-/m0/s1
InChIKeySJWOLBAGYSJYNJ-ZAQUEYBZSA-N
XLogP8.36
TPSA205.72 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds31
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500977.34
LogP ≤ 58.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze ditert-butyl (2S)-2-[1-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[11-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl]amino]undecanoylamino]-1-oxohexan-2-yl]amino]ethenylamino]pentanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S)-2-[1-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[11-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl]amino]undecanoylamino]-1-oxohexan-2-yl]amino]ethenylamino]pentanedioate?
The IUPAC name of ditert-butyl (2S)-2-[1-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[11-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl]amino]undecanoylamino]-1-oxohexan-2-yl]amino]ethenylamino]pentanedioate (CID 89055044) is ditert-butyl (2S)-2-[1-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[11-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl]amino]undecanoylamino]-1-oxohexan-2-yl]amino]ethenylamino]pentanedioate.
What is the SMILES notation for ditert-butyl (2S)-2-[1-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[11-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl]amino]undecanoylamino]-1-oxohexan-2-yl]amino]ethenylamino]pentanedioate?
The canonical SMILES for ditert-butyl (2S)-2-[1-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[11-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl]amino]undecanoylamino]-1-oxohexan-2-yl]amino]ethenylamino]pentanedioate is C=C(N[C@@H](CCCCNC(=O)CCCCCCCCCCN(CC(=O)OC(C)(C)C)Cc1nccn1CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (2S)-2-[1-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[11-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl]amino]undecanoylamino]-1-oxohexan-2-yl]amino]ethenylamino]pentanedioate?
The InChIKey is SJWOLBAGYSJYNJ-ZAQUEYBZSA-N. The full InChI is InChI=1S/C52H92N6O11/c1-38(56-40(47(64)69-52(14,15)16)29-30-43(60)65-48(2,3)4)55-39(46(63)68-51(11,12)13)27-24-25-31-54-42(59)28-23-21-19-17-18-20-22-26-33-57(36-44(61)66-49(5,6)7)35-41-53-32-34-58(41)37-45(62)67-50(8,9)10/h32,34,39-40,55-56H,1,17-31,33,35-37H2,2-16H3,(H,54,59)/t39-,40-/m0/s1.
What are the key properties of ditert-butyl (2S)-2-[1-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[11-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl]amino]undecanoylamino]-1-oxohexan-2-yl]amino]ethenylamino]pentanedioate?
ditert-butyl (2S)-2-[1-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[11-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl]amino]undecanoylamino]-1-oxohexan-2-yl]amino]ethenylamino]pentanedioate has a molecular weight of 977.34 g/mol, XLogP of 8.36, 31 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S)-2-[1-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[11-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl]amino]undecanoylamino]-1-oxohexan-2-yl]amino]ethenylamino]pentanedioate is sourced from PubChem (CID 89055044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).