tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-[[[(1R)-1-phenylethyl]carbamoylamino]methyl]-2-pyridinyl]carbamate

C25H34N4O5 — CID 70322227

IUPACtert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-[[[(1R)-1-phenylethyl]carbamoylamino]methyl]-2-pyridinyl]carbamate
SMILESC[C@@H](NC(=O)NCc1ccnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1)c1ccccc1
InChIInChI=1S/C25H34N4O5/c1-17(19-11-9-8-10-12-19)28-21(30)27-16-18-13-14-26-20(15-18)29(22(31)33-24(2,3)4)23(32)34-25(5,6)7/h8-15,17H,16H2,1-7H3,(H2,27,28,30)/t17-/m1/s1
InChIKeyJSWZTMPQOFCSPH-QGZVFWFLSA-N
MW470.57 g/mol
LogP5.32
Rot. Bonds5

About tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-[[[(1R)-1-phenylethyl]carbamoylamino]methyl]-2-pyridinyl]carbamate

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-[[[(1R)-1-phenylethyl]carbamoylamino]methyl]-2-pyridinyl]carbamate (PubChem CID 70322227) has the molecular formula C25H34N4O5 and a molecular weight of 470.57 g/mol. Its IUPAC name is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-[[[(1R)-1-phenylethyl]carbamoylamino]methyl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-[[[(1R)-1-phenylethyl]carbamoylamino]methyl]-2-pyridinyl]carbamate
PubChem CID70322227
Molecular FormulaC25H34N4O5
Molecular Weight470.57 g/mol
Exact Mass470.25
IUPAC Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-[[[(1R)-1-phenylethyl]carbamoylamino]methyl]-2-pyridinyl]carbamate
SMILESC[C@@H](NC(=O)NCc1ccnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1)c1ccccc1
InChIInChI=1S/C25H34N4O5/c1-17(19-11-9-8-10-12-19)28-21(30)27-16-18-13-14-26-20(15-18)29(22(31)33-24(2,3)4)23(32)34-25(5,6)7/h8-15,17H,16H2,1-7H3,(H2,27,28,30)/t17-/m1/s1
InChIKeyJSWZTMPQOFCSPH-QGZVFWFLSA-N
XLogP5.32
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.57
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-[[[(1R)-1-phenylethyl]carbamoylamino]methyl]-2-pyridinyl]carbamate with MolForge

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Related Compounds

ethyl 2-[3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxo-1-(1-phenylethylcarbamoyl)azetidin-2-yl]acetate
CID 76612158
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-[[(4S)-2-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]-4-[(2,4,6-trimethoxyphenyl)methylcarbamoyl]azetidin-3-yl]methyl]-2-pyridinyl]carbamate
CID 126555464
1-[(1R)-1-phenylethyl]-3-(pyridin-3-ylmethyl)urea
CID 9115545
2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-4-carboxylic acid
CID 22036054
1-[(4-chlorophenyl)methyl]-3-(1-phenylethyl)urea
CID 108899206
1-[(4-fluorophenyl)methyl]-3-(1-phenylethyl)urea
CID 51290878
methyl 4-[(1-phenylethylcarbamoylamino)methyl]benzoate
CID 127567013
1-[[3-(methylsulfonylmethyl)phenyl]methyl]-3-(1-phenylethyl)urea
CID 122160036
1-[(2-methoxy-4-pyridinyl)methyl]-3-(4-phenylbutan-2-yl)urea
CID 42891763
tert-butyl N-methyl-N-[2-(1-pyridin-3-ylethylcarbamoylamino)ethyl]carbamate
CID 56827108
1-[(1S)-1-(5-chlorothiophen-2-yl)ethyl]-3-[[2-(dimethylamino)-4-pyridinyl]methyl]urea
CID 94029328
(2S)-2-[[2-(dimethylamino)-4-pyridinyl]methylcarbamoylamino]-N-(furan-2-ylmethyl)propanamide
CID 95325845

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-[[[(1R)-1-phenylethyl]carbamoylamino]methyl]-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-[[[(1R)-1-phenylethyl]carbamoylamino]methyl]-2-pyridinyl]carbamate (CID 70322227) is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-[[[(1R)-1-phenylethyl]carbamoylamino]methyl]-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-[[[(1R)-1-phenylethyl]carbamoylamino]methyl]-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-[[[(1R)-1-phenylethyl]carbamoylamino]methyl]-2-pyridinyl]carbamate is C[C@@H](NC(=O)NCc1ccnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1)c1ccccc1.
What is the InChIKey of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-[[[(1R)-1-phenylethyl]carbamoylamino]methyl]-2-pyridinyl]carbamate?
The InChIKey is JSWZTMPQOFCSPH-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H34N4O5/c1-17(19-11-9-8-10-12-19)28-21(30)27-16-18-13-14-26-20(15-18)29(22(31)33-24(2,3)4)23(32)34-25(5,6)7/h8-15,17H,16H2,1-7H3,(H2,27,28,30)/t17-/m1/s1.
What are the key properties of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-[[[(1R)-1-phenylethyl]carbamoylamino]methyl]-2-pyridinyl]carbamate?
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-[[[(1R)-1-phenylethyl]carbamoylamino]methyl]-2-pyridinyl]carbamate has a molecular weight of 470.57 g/mol, XLogP of 5.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-[[[(1R)-1-phenylethyl]carbamoylamino]methyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 70322227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).