tert-butyl N-methyl-N-[3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-2-pyridinyl]carbamate

C21H33N3O5 — CID 102540759

IUPACtert-butyl N-methyl-N-[3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-2-pyridinyl]carbamate
SMILESCN(C(=O)OC(C)(C)C)c1ncccc1C(=O)CCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C21H33N3O5/c1-20(2,3)28-18(26)23-13-9-8-12-16(25)15-11-10-14-22-17(15)24(7)19(27)29-21(4,5)6/h10-11,14H,8-9,12-13H2,1-7H3,(H,23,26)
InChIKeyVJCISSRFTJAWDF-UHFFFAOYSA-N
MW407.51 g/mol
LogP4.33
Rot. Bonds7

About tert-butyl N-methyl-N-[3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-2-pyridinyl]carbamate

tert-butyl N-methyl-N-[3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-2-pyridinyl]carbamate (PubChem CID 102540759) has the molecular formula C21H33N3O5 and a molecular weight of 407.51 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-2-pyridinyl]carbamate
PubChem CID102540759
Molecular FormulaC21H33N3O5
Molecular Weight407.51 g/mol
Exact Mass407.24
IUPAC Nametert-butyl N-methyl-N-[3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-2-pyridinyl]carbamate
SMILESCN(C(=O)OC(C)(C)C)c1ncccc1C(=O)CCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C21H33N3O5/c1-20(2,3)28-18(26)23-13-9-8-12-16(25)15-11-10-14-22-17(15)24(7)19(27)29-21(4,5)6/h10-11,14H,8-9,12-13H2,1-7H3,(H,23,26)
InChIKeyVJCISSRFTJAWDF-UHFFFAOYSA-N
XLogP4.33
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-[2-(diethylamino)-3-pyridinyl]-4-oxobutyl]carbamate
CID 102539931
tert-butyl N-[5-(2-ethoxy-3-pyridinyl)-5-oxopentyl]carbamate
CID 102539404
tert-butyl N-[5-(2-tert-butylsulfanyl-3-pyridinyl)-5-oxopentyl]carbamate
CID 102542254
tert-butyl N-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-pyridinyl]carbamate
CID 102540666
tert-butyl N-[5-[2-(azepan-1-yl)-3-pyridinyl]-5-oxopentyl]carbamate
CID 102541875
tert-butyl 4-[3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-2-pyridinyl]piperazine-1-carboxylate
CID 102541747
tert-butyl N-[4-oxo-4-(2-phenoxy-3-pyridinyl)butyl]carbamate
CID 102539566
tert-butyl N-[4-[2-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-4-oxobutyl]carbamate
CID 102541910
tert-butyl N-[4-oxo-4-(2-piperidin-1-yl-3-pyridinyl)butyl]carbamate
CID 102541529
tert-butyl N-[3-(bromomethyl)-2-pyridinyl]-N-methylcarbamate
CID 141274850
1-chloroethyl N-methyl-N-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-pyridinyl]carbamate
CID 153297641
tert-butyl N-[5-(6-methyl-3-pyridinyl)-5-oxopentyl]carbamate
CID 102539098

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-2-pyridinyl]carbamate (CID 102540759) is tert-butyl N-methyl-N-[3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-2-pyridinyl]carbamate is CN(C(=O)OC(C)(C)C)c1ncccc1C(=O)CCCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methyl-N-[3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-2-pyridinyl]carbamate?
The InChIKey is VJCISSRFTJAWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O5/c1-20(2,3)28-18(26)23-13-9-8-12-16(25)15-11-10-14-22-17(15)24(7)19(27)29-21(4,5)6/h10-11,14H,8-9,12-13H2,1-7H3,(H,23,26).
What are the key properties of tert-butyl N-methyl-N-[3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-2-pyridinyl]carbamate?
tert-butyl N-methyl-N-[3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-2-pyridinyl]carbamate has a molecular weight of 407.51 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 102540759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).