tert-butyl N-methyl-N-[2-[2-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethyl-(piperazine-1-carbonyl)amino]ethoxy]ethyl]carbamate

C25H49N5O7 — CID 170007286

IUPACtert-butyl N-methyl-N-[2-[2-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethyl-(piperazine-1-carbonyl)amino]ethoxy]ethyl]carbamate
SMILESCN(CCOCCN(CCOCCN(C)C(=O)OC(C)(C)C)C(=O)N1CCNCC1)C(=O)OC(C)(C)C
InChIInChI=1S/C25H49N5O7/c1-24(2,3)36-22(32)27(7)13-17-34-19-15-30(21(31)29-11-9-26-10-12-29)16-20-35-18-14-28(8)23(33)37-25(4,5)6/h26H,9-20H2,1-8H3
InChIKeyBVGNTGWIIPRKGR-UHFFFAOYSA-N
MW531.70 g/mol
LogP2.08
Rot. Bonds12

About tert-butyl N-methyl-N-[2-[2-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethyl-(piperazine-1-carbonyl)amino]ethoxy]ethyl]carbamate

tert-butyl N-methyl-N-[2-[2-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethyl-(piperazine-1-carbonyl)amino]ethoxy]ethyl]carbamate (PubChem CID 170007286) has the molecular formula C25H49N5O7 and a molecular weight of 531.70 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[2-[2-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethyl-(piperazine-1-carbonyl)amino]ethoxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[2-[2-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethyl-(piperazine-1-carbonyl)amino]ethoxy]ethyl]carbamate
PubChem CID170007286
Molecular FormulaC25H49N5O7
Molecular Weight531.70 g/mol
Exact Mass531.36
IUPAC Nametert-butyl N-methyl-N-[2-[2-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethyl-(piperazine-1-carbonyl)amino]ethoxy]ethyl]carbamate
SMILESCN(CCOCCN(CCOCCN(C)C(=O)OC(C)(C)C)C(=O)N1CCNCC1)C(=O)OC(C)(C)C
InChIInChI=1S/C25H49N5O7/c1-24(2,3)36-22(32)27(7)13-17-34-19-15-30(21(31)29-11-9-26-10-12-29)16-20-35-18-14-28(8)23(33)37-25(4,5)6/h26H,9-20H2,1-8H3
InChIKeyBVGNTGWIIPRKGR-UHFFFAOYSA-N
XLogP2.08
TPSA113.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.70
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[2-[2-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethyl-(piperazine-1-carbonyl)amino]ethoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[2-[2-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethyl-(piperazine-1-carbonyl)amino]ethoxy]ethyl]carbamate (CID 170007286) is tert-butyl N-methyl-N-[2-[2-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethyl-(piperazine-1-carbonyl)amino]ethoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[2-[2-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethyl-(piperazine-1-carbonyl)amino]ethoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[2-[2-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethyl-(piperazine-1-carbonyl)amino]ethoxy]ethyl]carbamate is CN(CCOCCN(CCOCCN(C)C(=O)OC(C)(C)C)C(=O)N1CCNCC1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methyl-N-[2-[2-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethyl-(piperazine-1-carbonyl)amino]ethoxy]ethyl]carbamate?
The InChIKey is BVGNTGWIIPRKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H49N5O7/c1-24(2,3)36-22(32)27(7)13-17-34-19-15-30(21(31)29-11-9-26-10-12-29)16-20-35-18-14-28(8)23(33)37-25(4,5)6/h26H,9-20H2,1-8H3.
What are the key properties of tert-butyl N-methyl-N-[2-[2-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethyl-(piperazine-1-carbonyl)amino]ethoxy]ethyl]carbamate?
tert-butyl N-methyl-N-[2-[2-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethyl-(piperazine-1-carbonyl)amino]ethoxy]ethyl]carbamate has a molecular weight of 531.70 g/mol, XLogP of 2.08, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[2-[2-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethyl-(piperazine-1-carbonyl)amino]ethoxy]ethyl]carbamate is sourced from PubChem (CID 170007286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).