tert-butyl N-cyclopropyl-N-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-pyridinyl]carbamate

C22H33N3O5 — CID 102541114

IUPACtert-butyl N-cyclopropyl-N-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC(=O)c1ccc(N(C(=O)OC(C)(C)C)C2CC2)nc1
InChIInChI=1S/C22H33N3O5/c1-21(2,3)29-19(27)23-13-7-8-17(26)15-9-12-18(24-14-15)25(16-10-11-16)20(28)30-22(4,5)6/h9,12,14,16H,7-8,10-11,13H2,1-6H3,(H,23,27)
InChIKeyCUPLRDAWTMKQDZ-UHFFFAOYSA-N
MW419.52 g/mol
LogP4.47
Rot. Bonds7

About tert-butyl N-cyclopropyl-N-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-pyridinyl]carbamate

tert-butyl N-cyclopropyl-N-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-pyridinyl]carbamate (PubChem CID 102541114) has the molecular formula C22H33N3O5 and a molecular weight of 419.52 g/mol. Its IUPAC name is tert-butyl N-cyclopropyl-N-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-cyclopropyl-N-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-pyridinyl]carbamate
PubChem CID102541114
Molecular FormulaC22H33N3O5
Molecular Weight419.52 g/mol
Exact Mass419.24
IUPAC Nametert-butyl N-cyclopropyl-N-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC(=O)c1ccc(N(C(=O)OC(C)(C)C)C2CC2)nc1
InChIInChI=1S/C22H33N3O5/c1-21(2,3)29-19(27)23-13-7-8-17(26)15-9-12-18(24-14-15)25(16-10-11-16)20(28)30-22(4,5)6/h9,12,14,16H,7-8,10-11,13H2,1-6H3,(H,23,27)
InChIKeyCUPLRDAWTMKQDZ-UHFFFAOYSA-N
XLogP4.47
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-cyclopropyl-N-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-pyridinyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[4-(6-amino-3-pyridinyl)-4-oxobutyl]carbamate
CID 102539652
tert-butyl N-[5-[6-(cyclopentylamino)-3-pyridinyl]-5-oxopentyl]carbamate
CID 102540471
tert-butyl N-[5-(6-methyl-3-pyridinyl)-5-oxopentyl]carbamate
CID 102539098
tert-butyl N-[5-[6-(azepan-1-yl)-3-pyridinyl]-5-oxopentyl]carbamate
CID 102541843
tert-butyl N-[2-[6-(dimethylamino)-3-pyridinyl]-2-oxoethyl]carbamate
CID 54302318
tert-butyl N-[4-(5-methyl-6-piperidin-1-yl-3-pyridinyl)-4-oxobutyl]carbamate
CID 102543130
tert-butyl N-[4-[4-(chloromethyl)phenyl]-4-oxobutyl]carbamate
CID 159100091
6-[cyclopropyl(ethoxycarbonyl)amino]pyridine-3-carboxylic acid
CID 115268274
tert-butyl N-cyclopropyl-N-pyrimidin-4-ylcarbamate
CID 67382235
tert-butyl N-cyclopropyl-N-[5-(1-propylpiperidin-2-yl)-2-pyridinyl]carbamate
CID 102541132
methyl 4-iodobenzoate;methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]benzoate
CID 158487342
tert-butyl N-cyclobutyl-N-[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]carbamate
CID 102541179

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-cyclopropyl-N-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-cyclopropyl-N-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-pyridinyl]carbamate (CID 102541114) is tert-butyl N-cyclopropyl-N-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-cyclopropyl-N-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-cyclopropyl-N-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-pyridinyl]carbamate is CC(C)(C)OC(=O)NCCCC(=O)c1ccc(N(C(=O)OC(C)(C)C)C2CC2)nc1.
What is the InChIKey of tert-butyl N-cyclopropyl-N-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-pyridinyl]carbamate?
The InChIKey is CUPLRDAWTMKQDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O5/c1-21(2,3)29-19(27)23-13-7-8-17(26)15-9-12-18(24-14-15)25(16-10-11-16)20(28)30-22(4,5)6/h9,12,14,16H,7-8,10-11,13H2,1-6H3,(H,23,27).
What are the key properties of tert-butyl N-cyclopropyl-N-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-pyridinyl]carbamate?
tert-butyl N-cyclopropyl-N-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-pyridinyl]carbamate has a molecular weight of 419.52 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-cyclopropyl-N-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 102541114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).