tert-butyl N-[(2,2-dimethyloxan-4-yl)methyl]-N-[6-methyl-4-[[2-methyl-4-[[(2-methylpropan-2-yl)oxycarbonyl-(6-methyl-2-pyridinyl)amino]methyl]oxan-2-yl]methyl]-2-pyridinyl]carbamate

C38H58N4O6 — CID 123796593

IUPACtert-butyl N-[(2,2-dimethyloxan-4-yl)methyl]-N-[6-methyl-4-[[2-methyl-4-[[(2-methylpropan-2-yl)oxycarbonyl-(6-methyl-2-pyridinyl)amino]methyl]oxan-2-yl]methyl]-2-pyridinyl]carbamate
SMILESCc1cc(CC2(C)CC(CN(C(=O)OC(C)(C)C)c3cccc(C)n3)CCO2)cc(N(CC2CCOC(C)(C)C2)C(=O)OC(C)(C)C)n1
InChIInChI=1S/C38H58N4O6/c1-26-13-12-14-31(39-26)41(33(43)47-35(3,4)5)25-29-16-18-46-38(11,22-29)23-30-19-27(2)40-32(20-30)42(34(44)48-36(6,7)8)24-28-15-17-45-37(9,10)21-28/h12-14,19-20,28-29H,15-18,21-25H2,1-11H3
InChIKeyJFLDTHKHSBUARQ-UHFFFAOYSA-N
MW666.90 g/mol
LogP8.21
Rot. Bonds8

About tert-butyl N-[(2,2-dimethyloxan-4-yl)methyl]-N-[6-methyl-4-[[2-methyl-4-[[(2-methylpropan-2-yl)oxycarbonyl-(6-methyl-2-pyridinyl)amino]methyl]oxan-2-yl]methyl]-2-pyridinyl]carbamate

tert-butyl N-[(2,2-dimethyloxan-4-yl)methyl]-N-[6-methyl-4-[[2-methyl-4-[[(2-methylpropan-2-yl)oxycarbonyl-(6-methyl-2-pyridinyl)amino]methyl]oxan-2-yl]methyl]-2-pyridinyl]carbamate (PubChem CID 123796593) has the molecular formula C38H58N4O6 and a molecular weight of 666.90 g/mol. Its IUPAC name is tert-butyl N-[(2,2-dimethyloxan-4-yl)methyl]-N-[6-methyl-4-[[2-methyl-4-[[(2-methylpropan-2-yl)oxycarbonyl-(6-methyl-2-pyridinyl)amino]methyl]oxan-2-yl]methyl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2,2-dimethyloxan-4-yl)methyl]-N-[6-methyl-4-[[2-methyl-4-[[(2-methylpropan-2-yl)oxycarbonyl-(6-methyl-2-pyridinyl)amino]methyl]oxan-2-yl]methyl]-2-pyridinyl]carbamate
PubChem CID123796593
Molecular FormulaC38H58N4O6
Molecular Weight666.90 g/mol
Exact Mass666.44
IUPAC Nametert-butyl N-[(2,2-dimethyloxan-4-yl)methyl]-N-[6-methyl-4-[[2-methyl-4-[[(2-methylpropan-2-yl)oxycarbonyl-(6-methyl-2-pyridinyl)amino]methyl]oxan-2-yl]methyl]-2-pyridinyl]carbamate
SMILESCc1cc(CC2(C)CC(CN(C(=O)OC(C)(C)C)c3cccc(C)n3)CCO2)cc(N(CC2CCOC(C)(C)C2)C(=O)OC(C)(C)C)n1
InChIInChI=1S/C38H58N4O6/c1-26-13-12-14-31(39-26)41(33(43)47-35(3,4)5)25-29-16-18-46-38(11,22-29)23-30-19-27(2)40-32(20-30)42(34(44)48-36(6,7)8)24-28-15-17-45-37(9,10)21-28/h12-14,19-20,28-29H,15-18,21-25H2,1-11H3
InChIKeyJFLDTHKHSBUARQ-UHFFFAOYSA-N
XLogP8.21
TPSA103.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.90
LogP ≤ 58.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[(2,2-dimethyloxan-4-yl)methyl]-N-[6-methyl-4-[[2-methyl-4-[[(2-methylpropan-2-yl)oxycarbonyl-(6-methyl-2-pyridinyl)amino]methyl]oxan-2-yl]methyl]-2-pyridinyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2,2-dimethyloxan-4-yl)methyl]-N-[6-methyl-4-[[2-methyl-4-[[(2-methylpropan-2-yl)oxycarbonyl-(6-methyl-2-pyridinyl)amino]methyl]oxan-2-yl]methyl]-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[(2,2-dimethyloxan-4-yl)methyl]-N-[6-methyl-4-[[2-methyl-4-[[(2-methylpropan-2-yl)oxycarbonyl-(6-methyl-2-pyridinyl)amino]methyl]oxan-2-yl]methyl]-2-pyridinyl]carbamate (CID 123796593) is tert-butyl N-[(2,2-dimethyloxan-4-yl)methyl]-N-[6-methyl-4-[[2-methyl-4-[[(2-methylpropan-2-yl)oxycarbonyl-(6-methyl-2-pyridinyl)amino]methyl]oxan-2-yl]methyl]-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2,2-dimethyloxan-4-yl)methyl]-N-[6-methyl-4-[[2-methyl-4-[[(2-methylpropan-2-yl)oxycarbonyl-(6-methyl-2-pyridinyl)amino]methyl]oxan-2-yl]methyl]-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[(2,2-dimethyloxan-4-yl)methyl]-N-[6-methyl-4-[[2-methyl-4-[[(2-methylpropan-2-yl)oxycarbonyl-(6-methyl-2-pyridinyl)amino]methyl]oxan-2-yl]methyl]-2-pyridinyl]carbamate is Cc1cc(CC2(C)CC(CN(C(=O)OC(C)(C)C)c3cccc(C)n3)CCO2)cc(N(CC2CCOC(C)(C)C2)C(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl N-[(2,2-dimethyloxan-4-yl)methyl]-N-[6-methyl-4-[[2-methyl-4-[[(2-methylpropan-2-yl)oxycarbonyl-(6-methyl-2-pyridinyl)amino]methyl]oxan-2-yl]methyl]-2-pyridinyl]carbamate?
The InChIKey is JFLDTHKHSBUARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H58N4O6/c1-26-13-12-14-31(39-26)41(33(43)47-35(3,4)5)25-29-16-18-46-38(11,22-29)23-30-19-27(2)40-32(20-30)42(34(44)48-36(6,7)8)24-28-15-17-45-37(9,10)21-28/h12-14,19-20,28-29H,15-18,21-25H2,1-11H3.
What are the key properties of tert-butyl N-[(2,2-dimethyloxan-4-yl)methyl]-N-[6-methyl-4-[[2-methyl-4-[[(2-methylpropan-2-yl)oxycarbonyl-(6-methyl-2-pyridinyl)amino]methyl]oxan-2-yl]methyl]-2-pyridinyl]carbamate?
tert-butyl N-[(2,2-dimethyloxan-4-yl)methyl]-N-[6-methyl-4-[[2-methyl-4-[[(2-methylpropan-2-yl)oxycarbonyl-(6-methyl-2-pyridinyl)amino]methyl]oxan-2-yl]methyl]-2-pyridinyl]carbamate has a molecular weight of 666.90 g/mol, XLogP of 8.21, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2,2-dimethyloxan-4-yl)methyl]-N-[6-methyl-4-[[2-methyl-4-[[(2-methylpropan-2-yl)oxycarbonyl-(6-methyl-2-pyridinyl)amino]methyl]oxan-2-yl]methyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 123796593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).