tert-butyl N-[(2S)-1-[4-[3-(dimethylamino)-4-pyridinyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

C33H36N4O3 — CID 167525737

IUPACtert-butyl N-[(2S)-1-[4-[3-(dimethylamino)-4-pyridinyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
SMILESCN(C)c1cnccc1-c1ccc(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C33H36N4O3/c1-33(2,3)40-32(39)36-30(29(24-12-8-6-9-13-24)25-14-10-7-11-15-25)31(38)35-26-18-16-23(17-19-26)27-20-21-34-22-28(27)37(4)5/h6-22,29-30H,1-5H3,(H,35,38)(H,36,39)/t30-/m0/s1
InChIKeyDCWJXZSHARKOBC-PMERELPUSA-N
MW536.68 g/mol
LogP6.48
Rot. Bonds8

About tert-butyl N-[(2S)-1-[4-[3-(dimethylamino)-4-pyridinyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[4-[3-(dimethylamino)-4-pyridinyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (PubChem CID 167525737) has the molecular formula C33H36N4O3 and a molecular weight of 536.68 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[4-[3-(dimethylamino)-4-pyridinyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[4-[3-(dimethylamino)-4-pyridinyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
PubChem CID167525737
Molecular FormulaC33H36N4O3
Molecular Weight536.68 g/mol
Exact Mass536.28
IUPAC Nametert-butyl N-[(2S)-1-[4-[3-(dimethylamino)-4-pyridinyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
SMILESCN(C)c1cnccc1-c1ccc(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C33H36N4O3/c1-33(2,3)40-32(39)36-30(29(24-12-8-6-9-13-24)25-14-10-7-11-15-25)31(38)35-26-18-16-23(17-19-26)27-20-21-34-22-28(27)37(4)5/h6-22,29-30H,1-5H3,(H,35,38)(H,36,39)/t30-/m0/s1
InChIKeyDCWJXZSHARKOBC-PMERELPUSA-N
XLogP6.48
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.68
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(2S)-1-[4-[3-(dimethylamino)-4-pyridinyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2S)-1-[4-[3-(methylamino)-4-pyridinyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
CID 167525732
tert-butyl N-[(2S)-1-oxo-1-[4-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-4-pyridinyl]anilino]-3,3-diphenylpropan-2-yl]carbamate
CID 167525760
2-methyl-N-[1-oxo-3,3-diphenyl-1-[4-[3-(trifluoromethyl)-4-pyridinyl]anilino]propan-2-yl]pyrazole-3-carboxamide
CID 170000816
tert-butyl N-[1-(methoxyamino)-1-oxo-3,3-diphenylpropan-2-yl]carbamate
CID 87744037
tert-butyl N-[(2S)-1-[[5-(1,2-dimethyl-6-oxo-3-pyridinyl)-2-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
CID 167525839
tert-butyl N-[(2S)-1-anilino-3-methyl-1-oxobutan-2-yl]carbamate
CID 14440793
N-[(2S)-1-[4-(3-fluoro-4-pyridinyl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide
CID 162362369
(2S)-2-amino-N-[4-(3-methyl-4-pyridinyl)phenyl]-3,3-diphenylpropanamide
CID 167525916
tert-butyl N-[(2S)-3-methyl-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxobutan-2-yl]carbamate
CID 156779332
tert-butyl N-[(1S,2R)-2-hydroxy-3-(isoquinolin-6-ylamino)-3-oxo-1-phenylpropyl]carbamate
CID 141199505
4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]benzoic acid
CID 172731528
tert-butyl N-[(2R,3R)-1-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]anilino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 165404824

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[4-[3-(dimethylamino)-4-pyridinyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[4-[3-(dimethylamino)-4-pyridinyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (CID 167525737) is tert-butyl N-[(2S)-1-[4-[3-(dimethylamino)-4-pyridinyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[4-[3-(dimethylamino)-4-pyridinyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[4-[3-(dimethylamino)-4-pyridinyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is CN(C)c1cnccc1-c1ccc(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of tert-butyl N-[(2S)-1-[4-[3-(dimethylamino)-4-pyridinyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The InChIKey is DCWJXZSHARKOBC-PMERELPUSA-N. The full InChI is InChI=1S/C33H36N4O3/c1-33(2,3)40-32(39)36-30(29(24-12-8-6-9-13-24)25-14-10-7-11-15-25)31(38)35-26-18-16-23(17-19-26)27-20-21-34-22-28(27)37(4)5/h6-22,29-30H,1-5H3,(H,35,38)(H,36,39)/t30-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[4-[3-(dimethylamino)-4-pyridinyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[4-[3-(dimethylamino)-4-pyridinyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate has a molecular weight of 536.68 g/mol, XLogP of 6.48, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[4-[3-(dimethylamino)-4-pyridinyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is sourced from PubChem (CID 167525737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).