ditert-butyl (2S)-2-[[(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]carbamoylamino]pentanedioate

C51H90N6O12 — CID 59404265

IUPACditert-butyl (2S)-2-[[(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]carbamoylamino]pentanedioate
SMILESCC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)CCCCCCCCCCN(CC(=O)OC(C)(C)C)Cc1nccn1CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C51H90N6O12/c1-47(2,3)65-41(59)29-28-38(45(63)69-51(13,14)15)55-46(64)54-37(44(62)68-50(10,11)12)26-23-24-30-53-40(58)27-22-20-18-16-17-19-21-25-32-56(35-42(60)66-48(4,5)6)34-39-52-31-33-57(39)36-43(61)67-49(7,8)9/h31,33,37-38H,16-30,32,34-36H2,1-15H3,(H,53,58)(H2,54,55,64)/t37-,38-/m0/s1
InChIKeyFJGWDTAQXRNMIV-UWXQCODUSA-N
MW979.31 g/mol
LogP8.01
Rot. Bonds29

About ditert-butyl (2S)-2-[[(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]carbamoylamino]pentanedioate

ditert-butyl (2S)-2-[[(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]carbamoylamino]pentanedioate (PubChem CID 59404265) has the molecular formula C51H90N6O12 and a molecular weight of 979.31 g/mol. Its IUPAC name is ditert-butyl (2S)-2-[[(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]carbamoylamino]pentanedioate.

Molecular Properties

Compound Nameditert-butyl (2S)-2-[[(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]carbamoylamino]pentanedioate
PubChem CID59404265
Molecular FormulaC51H90N6O12
Molecular Weight979.31 g/mol
Exact Mass978.66
IUPAC Nameditert-butyl (2S)-2-[[(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]carbamoylamino]pentanedioate
SMILESCC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)CCCCCCCCCCN(CC(=O)OC(C)(C)C)Cc1nccn1CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C51H90N6O12/c1-47(2,3)65-41(59)29-28-38(45(63)69-51(13,14)15)55-46(64)54-37(44(62)68-50(10,11)12)26-23-24-30-53-40(58)27-22-20-18-16-17-19-21-25-32-56(35-42(60)66-48(4,5)6)34-39-52-31-33-57(39)36-43(61)67-49(7,8)9/h31,33,37-38H,16-30,32,34-36H2,1-15H3,(H,53,58)(H2,54,55,64)/t37-,38-/m0/s1
InChIKeyFJGWDTAQXRNMIV-UWXQCODUSA-N
XLogP8.01
TPSA222.79 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds29
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500979.31
LogP ≤ 58.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

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-[[(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]carbamoylamino]pentanedioate with MolForge

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Related Compounds

ditert-butyl (2S)-2-(imidazole-1-carbonylamino)pentanedioate
CID 25194224
ditert-butyl (2R,4S)-2-[3-[3-fluoropropyl-[2-(2-nitroimidazol-1-yl)acetyl]amino]propyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 162352878
Technetium Tc-99m trofolastat cation
CID 72710779
ditert-butyl (2S)-2-[(3-methylimidazol-3-ium-1-carbonyl)amino]pentanedioate
CID 25194452
(2S)-2-[[(1S)-5-[[(2S)-2-amino-6-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]hexanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 46206997
(2S)-2-[[(1S)-5-[11-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]undecanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 46216303
(2S)-2-[[(1S)-5-[11-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]undecanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 46216465
(2S)-2-[[(1S)-1-carboxy-5-[11-[carboxymethyl-[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]undecanoylamino]pentyl]carbamoylamino]pentanedioic acid
CID 46241202
(7S,11S,26S)-26-(4-(bis((1-methyl-1H-imidazol-2-yl)methyl)amino)butyl)-7,11-bis(tert-butoxycarbonyl)-2,2-dimethyl-4,9,17,24-tetraoxo-3-oxa-8,10,16,25-tetraazaheptacosan-27-oic acid
CID 46241307
(2S)-2-[[(1S)-5-[[(2S)-2-amino-6-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]hexanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 46241396
(2S)-2-[[(1S)-5-[[8-[[(1S)-5-[bis[(1-methylimidazol-2-yl)methyl]amino]-1-carboxypentyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;carbon monoxide;rhenium
CID 46241487
(2S)-2-[[(1S)-5-[[8-[[(1S)-5-[bis[(1-methylimidazol-2-yl)methyl]amino]-1-carboxypentyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 46241488

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S)-2-[[(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]carbamoylamino]pentanedioate?
The IUPAC name of ditert-butyl (2S)-2-[[(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]carbamoylamino]pentanedioate (CID 59404265) is ditert-butyl (2S)-2-[[(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]carbamoylamino]pentanedioate.
What is the SMILES notation for ditert-butyl (2S)-2-[[(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]carbamoylamino]pentanedioate?
The canonical SMILES for ditert-butyl (2S)-2-[[(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]carbamoylamino]pentanedioate is CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)CCCCCCCCCCN(CC(=O)OC(C)(C)C)Cc1nccn1CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (2S)-2-[[(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]carbamoylamino]pentanedioate?
The InChIKey is FJGWDTAQXRNMIV-UWXQCODUSA-N. The full InChI is InChI=1S/C51H90N6O12/c1-47(2,3)65-41(59)29-28-38(45(63)69-51(13,14)15)55-46(64)54-37(44(62)68-50(10,11)12)26-23-24-30-53-40(58)27-22-20-18-16-17-19-21-25-32-56(35-42(60)66-48(4,5)6)34-39-52-31-33-57(39)36-43(61)67-49(7,8)9/h31,33,37-38H,16-30,32,34-36H2,1-15H3,(H,53,58)(H2,54,55,64)/t37-,38-/m0/s1.
What are the key properties of ditert-butyl (2S)-2-[[(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]carbamoylamino]pentanedioate?
ditert-butyl (2S)-2-[[(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]carbamoylamino]pentanedioate has a molecular weight of 979.31 g/mol, XLogP of 8.01, 29 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S)-2-[[(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]carbamoylamino]pentanedioate is sourced from PubChem (CID 59404265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).