tert-butyl N-[3-oxo-3-[4-[(4-pyrrol-1-ylbenzoyl)amino]piperidin-1-yl]propyl]carbamate

C24H32N4O4 — CID 108554769

IUPACtert-butyl N-[3-oxo-3-[4-[(4-pyrrol-1-ylbenzoyl)amino]piperidin-1-yl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)N1CCC(NC(=O)c2ccc(-n3cccc3)cc2)CC1
InChIInChI=1S/C24H32N4O4/c1-24(2,3)32-23(31)25-13-10-21(29)28-16-11-19(12-17-28)26-22(30)18-6-8-20(9-7-18)27-14-4-5-15-27/h4-9,14-15,19H,10-13,16-17H2,1-3H3,(H,25,31)(H,26,30)
InChIKeyTWNSHLOMIYSYNW-UHFFFAOYSA-N
MW440.54 g/mol
LogP3.11
Rot. Bonds6

About tert-butyl N-[3-oxo-3-[4-[(4-pyrrol-1-ylbenzoyl)amino]piperidin-1-yl]propyl]carbamate

tert-butyl N-[3-oxo-3-[4-[(4-pyrrol-1-ylbenzoyl)amino]piperidin-1-yl]propyl]carbamate (PubChem CID 108554769) has the molecular formula C24H32N4O4 and a molecular weight of 440.54 g/mol. Its IUPAC name is tert-butyl N-[3-oxo-3-[4-[(4-pyrrol-1-ylbenzoyl)amino]piperidin-1-yl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-oxo-3-[4-[(4-pyrrol-1-ylbenzoyl)amino]piperidin-1-yl]propyl]carbamate
PubChem CID108554769
Molecular FormulaC24H32N4O4
Molecular Weight440.54 g/mol
Exact Mass440.24
IUPAC Nametert-butyl N-[3-oxo-3-[4-[(4-pyrrol-1-ylbenzoyl)amino]piperidin-1-yl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)N1CCC(NC(=O)c2ccc(-n3cccc3)cc2)CC1
InChIInChI=1S/C24H32N4O4/c1-24(2,3)32-23(31)25-13-10-21(29)28-16-11-19(12-17-28)26-22(30)18-6-8-20(9-7-18)27-14-4-5-15-27/h4-9,14-15,19H,10-13,16-17H2,1-3H3,(H,25,31)(H,26,30)
InChIKeyTWNSHLOMIYSYNW-UHFFFAOYSA-N
XLogP3.11
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[3-[4-[(4-ethoxybenzoyl)amino]piperidin-1-yl]-3-oxopropyl]carbamate
CID 108551832
tert-butyl N-[2-oxo-2-[[1-(4-pyrrol-1-ylbenzoyl)piperidin-4-yl]amino]ethyl]carbamate
CID 108548177
N-[1-(2-methoxyacetyl)piperidin-4-yl]-4-pyrrol-1-ylbenzamide
CID 108554843
N-[1-(4-chlorobutanoyl)piperidin-4-yl]-4-pyrrol-1-ylbenzamide
CID 108561651
N-[1-(3-phenoxypropanoyl)piperidin-4-yl]-4-pyrrol-1-ylbenzamide
CID 108554822
tert-butyl N-[3-[4-[3-(4-chlorophenyl)propanoylamino]piperidin-1-yl]-3-oxopropyl]carbamate
CID 108556545
tert-butyl N-[3-[4-[3-(2-methoxyphenyl)propanoylamino]piperidin-1-yl]-3-oxopropyl]carbamate
CID 108919699
tert-butyl N-[3-oxo-3-[4-(prop-2-enoylamino)piperidin-1-yl]propyl]carbamate
CID 108919759
tert-butyl N-[3-[4-[[[4-(dimethylamino)benzoyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate
CID 108919430
tert-butyl N-[3-[[1-[3-(3-methylphenyl)propanoyl]piperidin-4-yl]amino]-3-oxopropyl]carbamate
CID 108919706
tert-butyl N-[3-oxo-3-[4-(pentanoylamino)piperidin-1-yl]propyl]carbamate
CID 108555481
tert-butyl N-[3-[4-[[(2-benzamidoacetyl)amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate
CID 108919240

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-oxo-3-[4-[(4-pyrrol-1-ylbenzoyl)amino]piperidin-1-yl]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-oxo-3-[4-[(4-pyrrol-1-ylbenzoyl)amino]piperidin-1-yl]propyl]carbamate (CID 108554769) is tert-butyl N-[3-oxo-3-[4-[(4-pyrrol-1-ylbenzoyl)amino]piperidin-1-yl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-oxo-3-[4-[(4-pyrrol-1-ylbenzoyl)amino]piperidin-1-yl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-oxo-3-[4-[(4-pyrrol-1-ylbenzoyl)amino]piperidin-1-yl]propyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)N1CCC(NC(=O)c2ccc(-n3cccc3)cc2)CC1.
What is the InChIKey of tert-butyl N-[3-oxo-3-[4-[(4-pyrrol-1-ylbenzoyl)amino]piperidin-1-yl]propyl]carbamate?
The InChIKey is TWNSHLOMIYSYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O4/c1-24(2,3)32-23(31)25-13-10-21(29)28-16-11-19(12-17-28)26-22(30)18-6-8-20(9-7-18)27-14-4-5-15-27/h4-9,14-15,19H,10-13,16-17H2,1-3H3,(H,25,31)(H,26,30).
What are the key properties of tert-butyl N-[3-oxo-3-[4-[(4-pyrrol-1-ylbenzoyl)amino]piperidin-1-yl]propyl]carbamate?
tert-butyl N-[3-oxo-3-[4-[(4-pyrrol-1-ylbenzoyl)amino]piperidin-1-yl]propyl]carbamate has a molecular weight of 440.54 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-oxo-3-[4-[(4-pyrrol-1-ylbenzoyl)amino]piperidin-1-yl]propyl]carbamate is sourced from PubChem (CID 108554769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).