tert-butyl N-methyl-N-[4-methyl-1-oxo-1-[4-(phenylmethoxyamino)-3,6-dihydro-2H-pyridin-1-yl]pentan-2-yl]carbamate

C24H37N3O4 — CID 91144364

IUPACtert-butyl N-methyl-N-[4-methyl-1-oxo-1-[4-(phenylmethoxyamino)-3,6-dihydro-2H-pyridin-1-yl]pentan-2-yl]carbamate
SMILESCC(C)CC(C(=O)N1CC=C(NOCc2ccccc2)CC1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C24H37N3O4/c1-18(2)16-21(26(6)23(29)31-24(3,4)5)22(28)27-14-12-20(13-15-27)25-30-17-19-10-8-7-9-11-19/h7-12,18,21,25H,13-17H2,1-6H3
InChIKeyASSATOXQHFQDAB-UHFFFAOYSA-N
MW431.58 g/mol
LogP4.11
Rot. Bonds8

About tert-butyl N-methyl-N-[4-methyl-1-oxo-1-[4-(phenylmethoxyamino)-3,6-dihydro-2H-pyridin-1-yl]pentan-2-yl]carbamate

tert-butyl N-methyl-N-[4-methyl-1-oxo-1-[4-(phenylmethoxyamino)-3,6-dihydro-2H-pyridin-1-yl]pentan-2-yl]carbamate (PubChem CID 91144364) has the molecular formula C24H37N3O4 and a molecular weight of 431.58 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[4-methyl-1-oxo-1-[4-(phenylmethoxyamino)-3,6-dihydro-2H-pyridin-1-yl]pentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[4-methyl-1-oxo-1-[4-(phenylmethoxyamino)-3,6-dihydro-2H-pyridin-1-yl]pentan-2-yl]carbamate
PubChem CID91144364
Molecular FormulaC24H37N3O4
Molecular Weight431.58 g/mol
Exact Mass431.28
IUPAC Nametert-butyl N-methyl-N-[4-methyl-1-oxo-1-[4-(phenylmethoxyamino)-3,6-dihydro-2H-pyridin-1-yl]pentan-2-yl]carbamate
SMILESCC(C)CC(C(=O)N1CC=C(NOCc2ccccc2)CC1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C24H37N3O4/c1-18(2)16-21(26(6)23(29)31-24(3,4)5)22(28)27-14-12-20(13-15-27)25-30-17-19-10-8-7-9-11-19/h7-12,18,21,25H,13-17H2,1-6H3
InChIKeyASSATOXQHFQDAB-UHFFFAOYSA-N
XLogP4.11
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-4-methyl-2-(methylamino)-1-[4-[[4-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one
CID 90872640
tert-butyl N-methyl-N-[1-oxo-1-(3-oxopyrazolidin-1-yl)-3-phenylpropan-2-yl]carbamate
CID 57146693
benzyl (2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]butanoate;methanol;(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]butanoic acid
CID 159301489
tert-butyl N-[(2S)-1-(4-benzylpiperidin-1-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-N-methylcarbamate
CID 11026789
tert-butyl N-methyl-N-[(2S)-4-methyl-1-[[(2S)-3-methyl-1-[methyl-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-4-phenylbutan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 131714439
benzyl (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 122715456
methyl 2-methyl-3-[[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-4-phenylbutanoate
CID 123504507
[3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
CID 122703387
(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-[2-(phenylmethoxyamino)ethyl]phenyl]propanoic acid
CID 138741230
2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylmethoxybutanoic acid
CID 4623807
tert-butyl (3R)-5-methyl-3-[[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-phenylmethoxycarbonylamino]methyl]hexanoate
CID 11081791
(1-oxo-1-phenylmethoxypropan-2-yl) (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 122703485

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[4-methyl-1-oxo-1-[4-(phenylmethoxyamino)-3,6-dihydro-2H-pyridin-1-yl]pentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[4-methyl-1-oxo-1-[4-(phenylmethoxyamino)-3,6-dihydro-2H-pyridin-1-yl]pentan-2-yl]carbamate (CID 91144364) is tert-butyl N-methyl-N-[4-methyl-1-oxo-1-[4-(phenylmethoxyamino)-3,6-dihydro-2H-pyridin-1-yl]pentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[4-methyl-1-oxo-1-[4-(phenylmethoxyamino)-3,6-dihydro-2H-pyridin-1-yl]pentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[4-methyl-1-oxo-1-[4-(phenylmethoxyamino)-3,6-dihydro-2H-pyridin-1-yl]pentan-2-yl]carbamate is CC(C)CC(C(=O)N1CC=C(NOCc2ccccc2)CC1)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methyl-N-[4-methyl-1-oxo-1-[4-(phenylmethoxyamino)-3,6-dihydro-2H-pyridin-1-yl]pentan-2-yl]carbamate?
The InChIKey is ASSATOXQHFQDAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N3O4/c1-18(2)16-21(26(6)23(29)31-24(3,4)5)22(28)27-14-12-20(13-15-27)25-30-17-19-10-8-7-9-11-19/h7-12,18,21,25H,13-17H2,1-6H3.
What are the key properties of tert-butyl N-methyl-N-[4-methyl-1-oxo-1-[4-(phenylmethoxyamino)-3,6-dihydro-2H-pyridin-1-yl]pentan-2-yl]carbamate?
tert-butyl N-methyl-N-[4-methyl-1-oxo-1-[4-(phenylmethoxyamino)-3,6-dihydro-2H-pyridin-1-yl]pentan-2-yl]carbamate has a molecular weight of 431.58 g/mol, XLogP of 4.11, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[4-methyl-1-oxo-1-[4-(phenylmethoxyamino)-3,6-dihydro-2H-pyridin-1-yl]pentan-2-yl]carbamate is sourced from PubChem (CID 91144364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).