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

C36H44N4O4 — CID 52936386

IUPACtert-butyl N-(4,6-dimethyl-2-pyridinyl)-N-[[6-[[(4,6-dimethyl-2-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]naphthalen-2-yl]methyl]carbamate
SMILESCc1cc(C)nc(N(Cc2ccc3cc(CN(C(=O)OC(C)(C)C)c4cc(C)cc(C)n4)ccc3c2)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C36H44N4O4/c1-23-15-25(3)37-31(17-23)39(33(41)43-35(5,6)7)21-27-11-13-30-20-28(12-14-29(30)19-27)22-40(34(42)44-36(8,9)10)32-18-24(2)16-26(4)38-32/h11-20H,21-22H2,1-10H3
InChIKeyBRHDBZVVWXGIHM-UHFFFAOYSA-N
MW596.77 g/mol
LogP8.75
Rot. Bonds6

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

tert-butyl N-(4,6-dimethyl-2-pyridinyl)-N-[[6-[[(4,6-dimethyl-2-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]naphthalen-2-yl]methyl]carbamate (PubChem CID 52936386) has the molecular formula C36H44N4O4 and a molecular weight of 596.77 g/mol. Its IUPAC name is tert-butyl N-(4,6-dimethyl-2-pyridinyl)-N-[[6-[[(4,6-dimethyl-2-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]naphthalen-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(4,6-dimethyl-2-pyridinyl)-N-[[6-[[(4,6-dimethyl-2-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]naphthalen-2-yl]methyl]carbamate
PubChem CID52936386
Molecular FormulaC36H44N4O4
Molecular Weight596.77 g/mol
Exact Mass596.34
IUPAC Nametert-butyl N-(4,6-dimethyl-2-pyridinyl)-N-[[6-[[(4,6-dimethyl-2-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]naphthalen-2-yl]methyl]carbamate
SMILESCc1cc(C)nc(N(Cc2ccc3cc(CN(C(=O)OC(C)(C)C)c4cc(C)cc(C)n4)ccc3c2)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C36H44N4O4/c1-23-15-25(3)37-31(17-23)39(33(41)43-35(5,6)7)21-27-11-13-30-20-28(12-14-29(30)19-27)22-40(34(42)44-36(8,9)10)32-18-24(2)16-26(4)38-32/h11-20H,21-22H2,1-10H3
InChIKeyBRHDBZVVWXGIHM-UHFFFAOYSA-N
XLogP8.75
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.77
LogP ≤ 58.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4,6-dimethyl-2-pyridinyl)-N-[[6-[[(4,6-dimethyl-2-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]naphthalen-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-(4,6-dimethyl-2-pyridinyl)-N-[[6-[[(4,6-dimethyl-2-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]naphthalen-2-yl]methyl]carbamate (CID 52936386) is tert-butyl N-(4,6-dimethyl-2-pyridinyl)-N-[[6-[[(4,6-dimethyl-2-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]naphthalen-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-(4,6-dimethyl-2-pyridinyl)-N-[[6-[[(4,6-dimethyl-2-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]naphthalen-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-(4,6-dimethyl-2-pyridinyl)-N-[[6-[[(4,6-dimethyl-2-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]naphthalen-2-yl]methyl]carbamate is Cc1cc(C)nc(N(Cc2ccc3cc(CN(C(=O)OC(C)(C)C)c4cc(C)cc(C)n4)ccc3c2)C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-(4,6-dimethyl-2-pyridinyl)-N-[[6-[[(4,6-dimethyl-2-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]naphthalen-2-yl]methyl]carbamate?
The InChIKey is BRHDBZVVWXGIHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N4O4/c1-23-15-25(3)37-31(17-23)39(33(41)43-35(5,6)7)21-27-11-13-30-20-28(12-14-29(30)19-27)22-40(34(42)44-36(8,9)10)32-18-24(2)16-26(4)38-32/h11-20H,21-22H2,1-10H3.
What are the key properties of tert-butyl N-(4,6-dimethyl-2-pyridinyl)-N-[[6-[[(4,6-dimethyl-2-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]naphthalen-2-yl]methyl]carbamate?
tert-butyl N-(4,6-dimethyl-2-pyridinyl)-N-[[6-[[(4,6-dimethyl-2-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]naphthalen-2-yl]methyl]carbamate has a molecular weight of 596.77 g/mol, XLogP of 8.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4,6-dimethyl-2-pyridinyl)-N-[[6-[[(4,6-dimethyl-2-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]naphthalen-2-yl]methyl]carbamate is sourced from PubChem (CID 52936386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).