tert-butyl N-[4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]-4-oxo-1-phenylbutyl]carbamate

C23H31N3O4 — CID 86891375

IUPACtert-butyl N-[4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]-4-oxo-1-phenylbutyl]carbamate
SMILESCc1cc(C)c(CNC(=O)CCC(NC(=O)OC(C)(C)C)c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C23H31N3O4/c1-15-13-16(2)25-21(28)18(15)14-24-20(27)12-11-19(17-9-7-6-8-10-17)26-22(29)30-23(3,4)5/h6-10,13,19H,11-12,14H2,1-5H3,(H,24,27)(H,25,28)(H,26,29)
InChIKeyWMXVUCQKUOSFMZ-UHFFFAOYSA-N
MW413.52 g/mol
LogP3.65
Rot. Bonds7

About tert-butyl N-[4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]-4-oxo-1-phenylbutyl]carbamate

tert-butyl N-[4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]-4-oxo-1-phenylbutyl]carbamate (PubChem CID 86891375) has the molecular formula C23H31N3O4 and a molecular weight of 413.52 g/mol. Its IUPAC name is tert-butyl N-[4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]-4-oxo-1-phenylbutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]-4-oxo-1-phenylbutyl]carbamate
PubChem CID86891375
Molecular FormulaC23H31N3O4
Molecular Weight413.52 g/mol
Exact Mass413.23
IUPAC Nametert-butyl N-[4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]-4-oxo-1-phenylbutyl]carbamate
SMILESCc1cc(C)c(CNC(=O)CCC(NC(=O)OC(C)(C)C)c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C23H31N3O4/c1-15-13-16(2)25-21(28)18(15)14-24-20(27)12-11-19(17-9-7-6-8-10-17)26-22(29)30-23(3,4)5/h6-10,13,19H,11-12,14H2,1-5H3,(H,24,27)(H,25,28)(H,26,29)
InChIKeyWMXVUCQKUOSFMZ-UHFFFAOYSA-N
XLogP3.65
TPSA100.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]-4-oxo-1-phenylbutyl]carbamate with MolForge

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Related Compounds

(3S)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-phenylbutanamide
CID 27170074
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
methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 56979796
ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 121415297
tert-butyl N-[(6-benzyl-4-methyl-2-oxo-1H-pyridin-3-yl)methyl]carbamate
CID 67951732
ethyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoate
CID 14003425
2-methylbutan-2-yl N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]carbamate
CID 126605003
tert-butyl N-[(1R)-4-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1-phenylbutyl]carbamate
CID 159715005
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]hexanamide
CID 38743387
4-(2-chlorophenoxy)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]butanamide
CID 52804898
4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylphenyl)butanoic acid
CID 123772508

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]-4-oxo-1-phenylbutyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]-4-oxo-1-phenylbutyl]carbamate (CID 86891375) is tert-butyl N-[4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]-4-oxo-1-phenylbutyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]-4-oxo-1-phenylbutyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]-4-oxo-1-phenylbutyl]carbamate is Cc1cc(C)c(CNC(=O)CCC(NC(=O)OC(C)(C)C)c2ccccc2)c(=O)[nH]1.
What is the InChIKey of tert-butyl N-[4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]-4-oxo-1-phenylbutyl]carbamate?
The InChIKey is WMXVUCQKUOSFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4/c1-15-13-16(2)25-21(28)18(15)14-24-20(27)12-11-19(17-9-7-6-8-10-17)26-22(29)30-23(3,4)5/h6-10,13,19H,11-12,14H2,1-5H3,(H,24,27)(H,25,28)(H,26,29).
What are the key properties of tert-butyl N-[4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]-4-oxo-1-phenylbutyl]carbamate?
tert-butyl N-[4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]-4-oxo-1-phenylbutyl]carbamate has a molecular weight of 413.52 g/mol, XLogP of 3.65, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]-4-oxo-1-phenylbutyl]carbamate is sourced from PubChem (CID 86891375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).