tert-butyl N-[(2S)-3-(dimethylamino)-3-oxo-2-[(4-pyridin-4-ylbenzoyl)amino]propyl]carbamate

C22H28N4O4 — CID 58893971

IUPACtert-butyl N-[(2S)-3-(dimethylamino)-3-oxo-2-[(4-pyridin-4-ylbenzoyl)amino]propyl]carbamate
SMILESCN(C)C(=O)[C@H](CNC(=O)OC(C)(C)C)NC(=O)c1ccc(-c2ccncc2)cc1
InChIInChI=1S/C22H28N4O4/c1-22(2,3)30-21(29)24-14-18(20(28)26(4)5)25-19(27)17-8-6-15(7-9-17)16-10-12-23-13-11-16/h6-13,18H,14H2,1-5H3,(H,24,29)(H,25,27)/t18-/m0/s1
InChIKeyQPHUXSPOWQAJDT-SFHVURJKSA-N
MW412.49 g/mol
LogP2.46
Rot. Bonds6

About tert-butyl N-[(2S)-3-(dimethylamino)-3-oxo-2-[(4-pyridin-4-ylbenzoyl)amino]propyl]carbamate

tert-butyl N-[(2S)-3-(dimethylamino)-3-oxo-2-[(4-pyridin-4-ylbenzoyl)amino]propyl]carbamate (PubChem CID 58893971) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-(dimethylamino)-3-oxo-2-[(4-pyridin-4-ylbenzoyl)amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-(dimethylamino)-3-oxo-2-[(4-pyridin-4-ylbenzoyl)amino]propyl]carbamate
PubChem CID58893971
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Nametert-butyl N-[(2S)-3-(dimethylamino)-3-oxo-2-[(4-pyridin-4-ylbenzoyl)amino]propyl]carbamate
SMILESCN(C)C(=O)[C@H](CNC(=O)OC(C)(C)C)NC(=O)c1ccc(-c2ccncc2)cc1
InChIInChI=1S/C22H28N4O4/c1-22(2,3)30-21(29)24-14-18(20(28)26(4)5)25-19(27)17-8-6-15(7-9-17)16-10-12-23-13-11-16/h6-13,18H,14H2,1-5H3,(H,24,29)(H,25,27)/t18-/m0/s1
InChIKeyQPHUXSPOWQAJDT-SFHVURJKSA-N
XLogP2.46
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(2S)-3-(dimethylamino)-3-oxo-2-[(4-pyridin-4-ylbenzoyl)amino]propyl]carbamate with MolForge

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Related Compounds

N-propan-2-yl-4-pyridin-4-ylbenzamide
CID 18337148
tert-butyl N-[3-(pyridine-4-carbonylamino)propyl]carbamate
CID 18510355
(2S)-2-[(4-ethynylbenzoyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 87449848
tert-butyl N-[2-(4-pyridin-4-ylphenoxy)ethyl]carbamate
CID 176896349
tert-butyl N-[(2S)-3-(dimethylamino)-2-[(6-methyl-7,8-dihydro-5H-1,6-naphthyridine-2-carbonyl)amino]-3-oxopropyl]carbamate
CID 58893756
tert-butyl N-[(2R)-2-hydroxy-2-pyridin-4-ylethyl]carbamate
CID 129375181
tert-butyl N-[1-(dimethylamino)-3-(methylamino)-1-oxopropan-2-yl]carbamate
CID 87125447
(2S)-3-[(4-methylbenzoyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 59855878
(2S)-3-hydroxy-2-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoyl]amino]propanoic acid
CID 169151189
tert-butyl 2-[(4-methylbenzoyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 6737401
N-[2-[[4-(2-aminopyrimidin-5-yl)benzoyl]amino]-3-(dimethylamino)-3-oxopropyl]-N'-(5-chloro-2-pyridinyl)oxamide
CID 58893671
tert-butyl N-(3-oxo-1-pyridin-4-ylbutan-2-yl)carbamate
CID 22747896

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-(dimethylamino)-3-oxo-2-[(4-pyridin-4-ylbenzoyl)amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-3-(dimethylamino)-3-oxo-2-[(4-pyridin-4-ylbenzoyl)amino]propyl]carbamate (CID 58893971) is tert-butyl N-[(2S)-3-(dimethylamino)-3-oxo-2-[(4-pyridin-4-ylbenzoyl)amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3-(dimethylamino)-3-oxo-2-[(4-pyridin-4-ylbenzoyl)amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-3-(dimethylamino)-3-oxo-2-[(4-pyridin-4-ylbenzoyl)amino]propyl]carbamate is CN(C)C(=O)[C@H](CNC(=O)OC(C)(C)C)NC(=O)c1ccc(-c2ccncc2)cc1.
What is the InChIKey of tert-butyl N-[(2S)-3-(dimethylamino)-3-oxo-2-[(4-pyridin-4-ylbenzoyl)amino]propyl]carbamate?
The InChIKey is QPHUXSPOWQAJDT-SFHVURJKSA-N. The full InChI is InChI=1S/C22H28N4O4/c1-22(2,3)30-21(29)24-14-18(20(28)26(4)5)25-19(27)17-8-6-15(7-9-17)16-10-12-23-13-11-16/h6-13,18H,14H2,1-5H3,(H,24,29)(H,25,27)/t18-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-3-(dimethylamino)-3-oxo-2-[(4-pyridin-4-ylbenzoyl)amino]propyl]carbamate?
tert-butyl N-[(2S)-3-(dimethylamino)-3-oxo-2-[(4-pyridin-4-ylbenzoyl)amino]propyl]carbamate has a molecular weight of 412.49 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-(dimethylamino)-3-oxo-2-[(4-pyridin-4-ylbenzoyl)amino]propyl]carbamate is sourced from PubChem (CID 58893971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).