tert-butyl 4-[4-amino-3-[[3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxy-3-oxopropyl]carbamoyl]phenyl]piperazine-1-carboxylate

C27H44N4O6 — CID 67211605

IUPACtert-butyl 4-[4-amino-3-[[3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxy-3-oxopropyl]carbamoyl]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OCC(C)(C)OC(=O)CCNC(=O)c1cc(N2CCN(C(=O)OC(C)(C)C)CC2)ccc1N
InChIInChI=1S/C27H44N4O6/c1-25(2,3)35-18-27(7,8)36-22(32)11-12-29-23(33)20-17-19(9-10-21(20)28)30-13-15-31(16-14-30)24(34)37-26(4,5)6/h9-10,17H,11-16,18,28H2,1-8H3,(H,29,33)
InChIKeyOHZBYXXTAPWSMR-UHFFFAOYSA-N
MW520.67 g/mol
LogP3.58
Rot. Bonds8

About tert-butyl 4-[4-amino-3-[[3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxy-3-oxopropyl]carbamoyl]phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-amino-3-[[3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxy-3-oxopropyl]carbamoyl]phenyl]piperazine-1-carboxylate (PubChem CID 67211605) has the molecular formula C27H44N4O6 and a molecular weight of 520.67 g/mol. Its IUPAC name is tert-butyl 4-[4-amino-3-[[3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxy-3-oxopropyl]carbamoyl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-amino-3-[[3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxy-3-oxopropyl]carbamoyl]phenyl]piperazine-1-carboxylate
PubChem CID67211605
Molecular FormulaC27H44N4O6
Molecular Weight520.67 g/mol
Exact Mass520.33
IUPAC Nametert-butyl 4-[4-amino-3-[[3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxy-3-oxopropyl]carbamoyl]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OCC(C)(C)OC(=O)CCNC(=O)c1cc(N2CCN(C(=O)OC(C)(C)C)CC2)ccc1N
InChIInChI=1S/C27H44N4O6/c1-25(2,3)35-18-27(7,8)36-22(32)11-12-29-23(33)20-17-19(9-10-21(20)28)30-13-15-31(16-14-30)24(34)37-26(4,5)6/h9-10,17H,11-16,18,28H2,1-8H3,(H,29,33)
InChIKeyOHZBYXXTAPWSMR-UHFFFAOYSA-N
XLogP3.58
TPSA123.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.67
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-amino-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 36995546
tert-butyl 4-[4-amino-3-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]phenyl]-1,4-diazepane-1-carboxylate
CID 67417372
tert-butyl 4-[4-amino-3-[(2-methoxy-2-oxoethyl)carbamoyl]phenyl]-1,4-diazepane-1-carboxylate;tert-butyl 4-[3-[(2-methoxy-2-oxoethyl)carbamoyl]-4-nitrophenyl]-1,4-diazepane-1-carboxylate
CID 162010902
3-[[2-amino-4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperidin-1-yl]benzoyl]amino]propanoic acid
CID 67606176
tert-butyl 4-(3,4-diaminophenyl)-1,4-diazepane-1-carboxylate
CID 22272464
tert-butyl 4-[3-amino-4-(aminomethyl)phenyl]piperazine-1-carboxylate
CID 131732196
tert-butyl 4-(4-amino-3-methylsulfinylphenyl)piperazine-1-carboxylate
CID 90271895
tert-butyl 4-(4-amino-3-fluorophenyl)piperazine-1-carboxylate;tert-butyl 4-(3-fluoro-4-nitrophenyl)piperazine-1-carboxylate;2,4-difluoro-1-nitrobenzene
CID 159928481
tert-butyl 4-[4-[(3-ethoxy-3-oxopropyl)amino]-3-methoxyphenyl]piperazine-1-carboxylate
CID 171785558
tert-butyl 4-[3-[[1,3-bis[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-4-(hydroxyamino)phenyl]piperazine-1-carboxylate
CID 89092355
tert-butyl 4-[4-amino-3-[butanoyl(methyl)amino]phenyl]piperazine-1-carboxylate
CID 118105671
tert-butyl 4-[3-(bromomethyl)-4-methoxycarbonylphenyl]piperazine-1-carboxylate
CID 134481570

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-amino-3-[[3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxy-3-oxopropyl]carbamoyl]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-amino-3-[[3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxy-3-oxopropyl]carbamoyl]phenyl]piperazine-1-carboxylate (CID 67211605) is tert-butyl 4-[4-amino-3-[[3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxy-3-oxopropyl]carbamoyl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-amino-3-[[3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxy-3-oxopropyl]carbamoyl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-amino-3-[[3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxy-3-oxopropyl]carbamoyl]phenyl]piperazine-1-carboxylate is CC(C)(C)OCC(C)(C)OC(=O)CCNC(=O)c1cc(N2CCN(C(=O)OC(C)(C)C)CC2)ccc1N.
What is the InChIKey of tert-butyl 4-[4-amino-3-[[3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxy-3-oxopropyl]carbamoyl]phenyl]piperazine-1-carboxylate?
The InChIKey is OHZBYXXTAPWSMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44N4O6/c1-25(2,3)35-18-27(7,8)36-22(32)11-12-29-23(33)20-17-19(9-10-21(20)28)30-13-15-31(16-14-30)24(34)37-26(4,5)6/h9-10,17H,11-16,18,28H2,1-8H3,(H,29,33).
What are the key properties of tert-butyl 4-[4-amino-3-[[3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxy-3-oxopropyl]carbamoyl]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-amino-3-[[3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxy-3-oxopropyl]carbamoyl]phenyl]piperazine-1-carboxylate has a molecular weight of 520.67 g/mol, XLogP of 3.58, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-amino-3-[[3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxy-3-oxopropyl]carbamoyl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 67211605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).