tert-butyl 4-[2-[5-[[ethylamino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]pentanoylamino]-6-formamido-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate

C30H46F3N7O6 — CID 90222613

IUPACtert-butyl 4-[2-[5-[[ethylamino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]pentanoylamino]-6-formamido-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
SMILESCCN/C(=N\CCCCC(=O)Nc1cc(C(F)(F)F)cc(NC=O)c1N1CCN(C(=O)OC(C)(C)C)CC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C30H46F3N7O6/c1-8-34-25(38-26(43)45-28(2,3)4)35-12-10-9-11-23(42)37-22-18-20(30(31,32)33)17-21(36-19-41)24(22)39-13-15-40(16-14-39)27(44)46-29(5,6)7/h17-19H,8-16H2,1-7H3,(H,36,41)(H,37,42)(H2,34,35,38,43)
InChIKeyITJBHFLQMCKFNZ-UHFFFAOYSA-N
MW657.74 g/mol
LogP4.93
Rot. Bonds10

About tert-butyl 4-[2-[5-[[ethylamino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]pentanoylamino]-6-formamido-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate

tert-butyl 4-[2-[5-[[ethylamino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]pentanoylamino]-6-formamido-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate (PubChem CID 90222613) has the molecular formula C30H46F3N7O6 and a molecular weight of 657.74 g/mol. Its IUPAC name is tert-butyl 4-[2-[5-[[ethylamino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]pentanoylamino]-6-formamido-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[5-[[ethylamino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]pentanoylamino]-6-formamido-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
PubChem CID90222613
Molecular FormulaC30H46F3N7O6
Molecular Weight657.74 g/mol
Exact Mass657.35
IUPAC Nametert-butyl 4-[2-[5-[[ethylamino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]pentanoylamino]-6-formamido-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
SMILESCCN/C(=N\CCCCC(=O)Nc1cc(C(F)(F)F)cc(NC=O)c1N1CCN(C(=O)OC(C)(C)C)CC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C30H46F3N7O6/c1-8-34-25(38-26(43)45-28(2,3)4)35-12-10-9-11-23(42)37-22-18-20(30(31,32)33)17-21(36-19-41)24(22)39-13-15-40(16-14-39)27(44)46-29(5,6)7/h17-19H,8-16H2,1-7H3,(H,36,41)(H,37,42)(H2,34,35,38,43)
InChIKeyITJBHFLQMCKFNZ-UHFFFAOYSA-N
XLogP4.93
TPSA153.70 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.74
LogP ≤ 54.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[3-[[(cyclopropylamino)-(ethylamino)methylidene]amino]propyl]piperazine-1-carboxylate
CID 110989301
tert-butyl 4-[3-[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]propyl]piperazine-1-carboxylate
CID 111894839
tert-butyl 4-(4-formamido-3-hydroxyphenyl)piperazine-1-carboxylate
CID 168992585
aniline;tert-butyl N-[2-[2-[[4-[3-amino-5-(trifluoromethyl)phenoxy]phenyl]carbamoylamino]-6-[5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentanoylamino]-4-(trifluoromethyl)phenyl]sulfanylethyl]carbamate
CID 86723359
tert-butyl 4-[3-[[(4-ethoxybutylamino)-(ethylamino)methylidene]amino]propyl]piperazine-1-carboxylate;hydroiodide
CID 111944010
tert-butyl N-[2-[2-[2-[5-(diaminomethylideneamino)pentanoylamino]-6-[[3-[[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethylsulfanyl]-5-(trifluoromethyl)phenyl]carbamoyl]benzoyl]amino]-4-(trifluoromethyl)phenyl]sulfanylethylamino]-2-oxoethyl]carbamate
CID 89083198
tert-butyl 4-[3-[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]propyl]piperazine-1-carboxylate;hydroiodide
CID 111345250
N-[[3-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]methyl]formamide;tert-butyl pyrrolidine-1-carboxylate
CID 144912652
6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexanoic acid
CID 59630575
tert-butyl 4-[3-[[N-ethyl-N'-(3-methoxypropyl)carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide
CID 110976406
tert-butyl 4-[2-amino-5-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 154031682
tert-butyl 4-[4-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]-2-fluorophenyl]piperazine-1-carboxylate;hydroiodide
CID 110988263

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[5-[[ethylamino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]pentanoylamino]-6-formamido-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[5-[[ethylamino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]pentanoylamino]-6-formamido-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate (CID 90222613) is tert-butyl 4-[2-[5-[[ethylamino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]pentanoylamino]-6-formamido-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[5-[[ethylamino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]pentanoylamino]-6-formamido-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[5-[[ethylamino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]pentanoylamino]-6-formamido-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate is CCN/C(=N\CCCCC(=O)Nc1cc(C(F)(F)F)cc(NC=O)c1N1CCN(C(=O)OC(C)(C)C)CC1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[2-[5-[[ethylamino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]pentanoylamino]-6-formamido-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
The InChIKey is ITJBHFLQMCKFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46F3N7O6/c1-8-34-25(38-26(43)45-28(2,3)4)35-12-10-9-11-23(42)37-22-18-20(30(31,32)33)17-21(36-19-41)24(22)39-13-15-40(16-14-39)27(44)46-29(5,6)7/h17-19H,8-16H2,1-7H3,(H,36,41)(H,37,42)(H2,34,35,38,43).
What are the key properties of tert-butyl 4-[2-[5-[[ethylamino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]pentanoylamino]-6-formamido-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[5-[[ethylamino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]pentanoylamino]-6-formamido-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate has a molecular weight of 657.74 g/mol, XLogP of 4.93, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[5-[[ethylamino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]pentanoylamino]-6-formamido-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 90222613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).