tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylmethoxyethyl)amino]ethyl]-N-(2-phenylmethoxyethyl)carbamate

C30H44N2O6 — CID 140972219

IUPACtert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylmethoxyethyl)amino]ethyl]-N-(2-phenylmethoxyethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCOCc1ccccc1)CCN(CCOCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C30H44N2O6/c1-29(2,3)37-27(33)31(19-21-35-23-25-13-9-7-10-14-25)17-18-32(28(34)38-30(4,5)6)20-22-36-24-26-15-11-8-12-16-26/h7-16H,17-24H2,1-6H3
InChIKeyKDIZDRLZLFZYJK-UHFFFAOYSA-N
MW528.69 g/mol
LogP5.89
Rot. Bonds13

About tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylmethoxyethyl)amino]ethyl]-N-(2-phenylmethoxyethyl)carbamate

tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylmethoxyethyl)amino]ethyl]-N-(2-phenylmethoxyethyl)carbamate (PubChem CID 140972219) has the molecular formula C30H44N2O6 and a molecular weight of 528.69 g/mol. Its IUPAC name is tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylmethoxyethyl)amino]ethyl]-N-(2-phenylmethoxyethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylmethoxyethyl)amino]ethyl]-N-(2-phenylmethoxyethyl)carbamate
PubChem CID140972219
Molecular FormulaC30H44N2O6
Molecular Weight528.69 g/mol
Exact Mass528.32
IUPAC Nametert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylmethoxyethyl)amino]ethyl]-N-(2-phenylmethoxyethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCOCc1ccccc1)CCN(CCOCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C30H44N2O6/c1-29(2,3)37-27(33)31(19-21-35-23-25-13-9-7-10-14-25)17-18-32(28(34)38-30(4,5)6)20-22-36-24-26-15-11-8-12-16-26/h7-16H,17-24H2,1-6H3
InChIKeyKDIZDRLZLFZYJK-UHFFFAOYSA-N
XLogP5.89
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.69
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylmethoxyethyl)amino]ethyl]-N-(2-phenylmethoxyethyl)carbamate?
The IUPAC name of tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylmethoxyethyl)amino]ethyl]-N-(2-phenylmethoxyethyl)carbamate (CID 140972219) is tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylmethoxyethyl)amino]ethyl]-N-(2-phenylmethoxyethyl)carbamate.
What is the SMILES notation for tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylmethoxyethyl)amino]ethyl]-N-(2-phenylmethoxyethyl)carbamate?
The canonical SMILES for tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylmethoxyethyl)amino]ethyl]-N-(2-phenylmethoxyethyl)carbamate is CC(C)(C)OC(=O)N(CCOCc1ccccc1)CCN(CCOCc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylmethoxyethyl)amino]ethyl]-N-(2-phenylmethoxyethyl)carbamate?
The InChIKey is KDIZDRLZLFZYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N2O6/c1-29(2,3)37-27(33)31(19-21-35-23-25-13-9-7-10-14-25)17-18-32(28(34)38-30(4,5)6)20-22-36-24-26-15-11-8-12-16-26/h7-16H,17-24H2,1-6H3.
What are the key properties of tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylmethoxyethyl)amino]ethyl]-N-(2-phenylmethoxyethyl)carbamate?
tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylmethoxyethyl)amino]ethyl]-N-(2-phenylmethoxyethyl)carbamate has a molecular weight of 528.69 g/mol, XLogP of 5.89, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylmethoxyethyl)amino]ethyl]-N-(2-phenylmethoxyethyl)carbamate is sourced from PubChem (CID 140972219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).