tert-butyl N-[4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-5-methyl-1-oxohexan-2-yl]carbamate

C27H37NO5 — CID 74070944

IUPACtert-butyl N-[4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-5-methyl-1-oxohexan-2-yl]carbamate
SMILESCOc1ccc(CC(CC(C=O)NC(=O)OC(C)(C)C)C(C)C)cc1OCc1ccccc1
InChIInChI=1S/C27H37NO5/c1-19(2)22(16-23(17-29)28-26(30)33-27(3,4)5)14-21-12-13-24(31-6)25(15-21)32-18-20-10-8-7-9-11-20/h7-13,15,17,19,22-23H,14,16,18H2,1-6H3,(H,28,30)
InChIKeyPVAPLIOPIUFTKG-UHFFFAOYSA-N
MW455.60 g/mol
LogP5.57
Rot. Bonds11

About tert-butyl N-[4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-5-methyl-1-oxohexan-2-yl]carbamate

tert-butyl N-[4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-5-methyl-1-oxohexan-2-yl]carbamate (PubChem CID 74070944) has the molecular formula C27H37NO5 and a molecular weight of 455.60 g/mol. Its IUPAC name is tert-butyl N-[4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-5-methyl-1-oxohexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-5-methyl-1-oxohexan-2-yl]carbamate
PubChem CID74070944
Molecular FormulaC27H37NO5
Molecular Weight455.60 g/mol
Exact Mass455.27
IUPAC Nametert-butyl N-[4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-5-methyl-1-oxohexan-2-yl]carbamate
SMILESCOc1ccc(CC(CC(C=O)NC(=O)OC(C)(C)C)C(C)C)cc1OCc1ccccc1
InChIInChI=1S/C27H37NO5/c1-19(2)22(16-23(17-29)28-26(30)33-27(3,4)5)14-21-12-13-24(31-6)25(15-21)32-18-20-10-8-7-9-11-20/h7-13,15,17,19,22-23H,14,16,18H2,1-6H3,(H,28,30)
InChIKeyPVAPLIOPIUFTKG-UHFFFAOYSA-N
XLogP5.57
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.60
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2S,4S)-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-1-oxohexan-2-yl]carbamate
CID 11590225
(2R,4S,5S,7S)-4-hydroxy-7-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-2,8-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid
CID 22865836
[4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-1-oxohexan-2-yl]carbamic acid
CID 87503467
methyl (2S)-2-[[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-3-(4-methoxy-3-phenylmethoxyphenyl)propanoate
CID 154974090
tert-butyl N-[(2R)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 51356831
benzyl 3-[3,4-bis(phenylmethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 18627050
tert-butyl N-[(1R)-2-hydroxy-1-(4-methoxy-3-phenylmethoxyphenyl)ethyl]carbamate
CID 11428749
4-[(2R)-2-(bromomethyl)-3-methylbutyl]-1-methoxy-2-phenylmethoxybenzene
CID 22875802
tert-butyl N-[(3R,5S,6R,8S)-8-(benzylcarbamoyl)-6-hydroxy-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl]carbamate
CID 67089692
(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-2,8-dimethylnonanoic acid
CID 22865675
tert-butyl N-[2-formyl-1-methoxy-3-(4-methoxy-3-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 123615845
tert-butyl N-[(2S,4S)-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-1-(methoxymethylamino)-5-methyl-1-oxohexan-2-yl]carbamate
CID 96866245

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-5-methyl-1-oxohexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-5-methyl-1-oxohexan-2-yl]carbamate (CID 74070944) is tert-butyl N-[4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-5-methyl-1-oxohexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-5-methyl-1-oxohexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-5-methyl-1-oxohexan-2-yl]carbamate is COc1ccc(CC(CC(C=O)NC(=O)OC(C)(C)C)C(C)C)cc1OCc1ccccc1.
What is the InChIKey of tert-butyl N-[4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-5-methyl-1-oxohexan-2-yl]carbamate?
The InChIKey is PVAPLIOPIUFTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO5/c1-19(2)22(16-23(17-29)28-26(30)33-27(3,4)5)14-21-12-13-24(31-6)25(15-21)32-18-20-10-8-7-9-11-20/h7-13,15,17,19,22-23H,14,16,18H2,1-6H3,(H,28,30).
What are the key properties of tert-butyl N-[4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-5-methyl-1-oxohexan-2-yl]carbamate?
tert-butyl N-[4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-5-methyl-1-oxohexan-2-yl]carbamate has a molecular weight of 455.60 g/mol, XLogP of 5.57, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-5-methyl-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 74070944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).