tert-butyl N-[(4S)-4-phenyl-4-[(4-pyrazol-1-ylpyridine-2-carbonyl)amino]butyl]carbamate

C24H29N5O3 — CID 124886818

IUPACtert-butyl N-[(4S)-4-phenyl-4-[(4-pyrazol-1-ylpyridine-2-carbonyl)amino]butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC[C@H](NC(=O)c1cc(-n2cccn2)ccn1)c1ccccc1
InChIInChI=1S/C24H29N5O3/c1-24(2,3)32-23(31)26-13-7-11-20(18-9-5-4-6-10-18)28-22(30)21-17-19(12-15-25-21)29-16-8-14-27-29/h4-6,8-10,12,14-17,20H,7,11,13H2,1-3H3,(H,26,31)(H,28,30)/t20-/m0/s1
InChIKeyILVHJACVMHZJET-FQEVSTJZSA-N
MW435.53 g/mol
LogP4.04
Rot. Bonds8

About tert-butyl N-[(4S)-4-phenyl-4-[(4-pyrazol-1-ylpyridine-2-carbonyl)amino]butyl]carbamate

tert-butyl N-[(4S)-4-phenyl-4-[(4-pyrazol-1-ylpyridine-2-carbonyl)amino]butyl]carbamate (PubChem CID 124886818) has the molecular formula C24H29N5O3 and a molecular weight of 435.53 g/mol. Its IUPAC name is tert-butyl N-[(4S)-4-phenyl-4-[(4-pyrazol-1-ylpyridine-2-carbonyl)amino]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4S)-4-phenyl-4-[(4-pyrazol-1-ylpyridine-2-carbonyl)amino]butyl]carbamate
PubChem CID124886818
Molecular FormulaC24H29N5O3
Molecular Weight435.53 g/mol
Exact Mass435.23
IUPAC Nametert-butyl N-[(4S)-4-phenyl-4-[(4-pyrazol-1-ylpyridine-2-carbonyl)amino]butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC[C@H](NC(=O)c1cc(-n2cccn2)ccn1)c1ccccc1
InChIInChI=1S/C24H29N5O3/c1-24(2,3)32-23(31)26-13-7-11-20(18-9-5-4-6-10-18)28-22(30)21-17-19(12-15-25-21)29-16-8-14-27-29/h4-6,8-10,12,14-17,20H,7,11,13H2,1-3H3,(H,26,31)(H,28,30)/t20-/m0/s1
InChIKeyILVHJACVMHZJET-FQEVSTJZSA-N
XLogP4.04
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-aminopropyl)-4-pyrazol-1-ylpyridine-2-carboxamide
CID 119405198
N-(2-amino-2-methylpropyl)-4-pyrazol-1-ylpyridine-2-carboxamide;dihydrochloride
CID 119626185
(4S)-4-[(2-methylpyrimidine-4-carbonyl)amino]-4-phenylbutanoic acid
CID 99644169
methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 56979796
4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-tripyridin-2-ylphosphanium
CID 159133812
tert-butyl N-[(1R)-4-(methylamino)-4-oxo-1-phenylbutyl]carbamate
CID 95338638
tert-butyl N-[(1S)-4-(methylamino)-4-oxo-1-phenylbutyl]carbamate
CID 95338637
tert-butyl N-[(4S)-4-hydroxy-4-pyridin-3-ylbutyl]carbamate
CID 164578067
tert-butyl N-[(2-pyrazol-1-ylphenyl)methyl]carbamate
CID 63789237
tert-butyl N-[2-(pyridine-2-carbonylamino)ethyl]carbamate
CID 47453309
tert-butyl N-[3-oxo-3-[3-(pyridine-2-carbonylamino)propylamino]propyl]carbamate
CID 108921655
ethyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoate
CID 14003425

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4S)-4-phenyl-4-[(4-pyrazol-1-ylpyridine-2-carbonyl)amino]butyl]carbamate?
The IUPAC name of tert-butyl N-[(4S)-4-phenyl-4-[(4-pyrazol-1-ylpyridine-2-carbonyl)amino]butyl]carbamate (CID 124886818) is tert-butyl N-[(4S)-4-phenyl-4-[(4-pyrazol-1-ylpyridine-2-carbonyl)amino]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[(4S)-4-phenyl-4-[(4-pyrazol-1-ylpyridine-2-carbonyl)amino]butyl]carbamate?
The canonical SMILES for tert-butyl N-[(4S)-4-phenyl-4-[(4-pyrazol-1-ylpyridine-2-carbonyl)amino]butyl]carbamate is CC(C)(C)OC(=O)NCCC[C@H](NC(=O)c1cc(-n2cccn2)ccn1)c1ccccc1.
What is the InChIKey of tert-butyl N-[(4S)-4-phenyl-4-[(4-pyrazol-1-ylpyridine-2-carbonyl)amino]butyl]carbamate?
The InChIKey is ILVHJACVMHZJET-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H29N5O3/c1-24(2,3)32-23(31)26-13-7-11-20(18-9-5-4-6-10-18)28-22(30)21-17-19(12-15-25-21)29-16-8-14-27-29/h4-6,8-10,12,14-17,20H,7,11,13H2,1-3H3,(H,26,31)(H,28,30)/t20-/m0/s1.
What are the key properties of tert-butyl N-[(4S)-4-phenyl-4-[(4-pyrazol-1-ylpyridine-2-carbonyl)amino]butyl]carbamate?
tert-butyl N-[(4S)-4-phenyl-4-[(4-pyrazol-1-ylpyridine-2-carbonyl)amino]butyl]carbamate has a molecular weight of 435.53 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4S)-4-phenyl-4-[(4-pyrazol-1-ylpyridine-2-carbonyl)amino]butyl]carbamate is sourced from PubChem (CID 124886818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).