benzyl N-[3-methyl-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]azetidin-3-yl]carbamate

C23H28N4O5 — CID 176914553

IUPACbenzyl N-[3-methyl-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]azetidin-3-yl]carbamate
SMILESCC1(NC(=O)OCc2ccccc2)CN(C(=O)c2cc(NC(=O)OC(C)(C)C)ccn2)C1
InChIInChI=1S/C23H28N4O5/c1-22(2,3)32-20(29)25-17-10-11-24-18(12-17)19(28)27-14-23(4,15-27)26-21(30)31-13-16-8-6-5-7-9-16/h5-12H,13-15H2,1-4H3,(H,26,30)(H,24,25,29)
InChIKeyGTXFAZMMMBPYSA-UHFFFAOYSA-N
MW440.50 g/mol
LogP3.57
Rot. Bonds5

About benzyl N-[3-methyl-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]azetidin-3-yl]carbamate

benzyl N-[3-methyl-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]azetidin-3-yl]carbamate (PubChem CID 176914553) has the molecular formula C23H28N4O5 and a molecular weight of 440.50 g/mol. Its IUPAC name is benzyl N-[3-methyl-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]azetidin-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-methyl-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]azetidin-3-yl]carbamate
PubChem CID176914553
Molecular FormulaC23H28N4O5
Molecular Weight440.50 g/mol
Exact Mass440.21
IUPAC Namebenzyl N-[3-methyl-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]azetidin-3-yl]carbamate
SMILESCC1(NC(=O)OCc2ccccc2)CN(C(=O)c2cc(NC(=O)OC(C)(C)C)ccn2)C1
InChIInChI=1S/C23H28N4O5/c1-22(2,3)32-20(29)25-17-10-11-24-18(12-17)19(28)27-14-23(4,15-27)26-21(30)31-13-16-8-6-5-7-9-16/h5-12H,13-15H2,1-4H3,(H,26,30)(H,24,25,29)
InChIKeyGTXFAZMMMBPYSA-UHFFFAOYSA-N
XLogP3.57
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-methyl-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]azetidin-3-yl]carbamate?
The IUPAC name of benzyl N-[3-methyl-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]azetidin-3-yl]carbamate (CID 176914553) is benzyl N-[3-methyl-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]azetidin-3-yl]carbamate.
What is the SMILES notation for benzyl N-[3-methyl-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]azetidin-3-yl]carbamate?
The canonical SMILES for benzyl N-[3-methyl-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]azetidin-3-yl]carbamate is CC1(NC(=O)OCc2ccccc2)CN(C(=O)c2cc(NC(=O)OC(C)(C)C)ccn2)C1.
What is the InChIKey of benzyl N-[3-methyl-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]azetidin-3-yl]carbamate?
The InChIKey is GTXFAZMMMBPYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O5/c1-22(2,3)32-20(29)25-17-10-11-24-18(12-17)19(28)27-14-23(4,15-27)26-21(30)31-13-16-8-6-5-7-9-16/h5-12H,13-15H2,1-4H3,(H,26,30)(H,24,25,29).
What are the key properties of benzyl N-[3-methyl-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]azetidin-3-yl]carbamate?
benzyl N-[3-methyl-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]azetidin-3-yl]carbamate has a molecular weight of 440.50 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-methyl-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]azetidin-3-yl]carbamate is sourced from PubChem (CID 176914553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).