tert-butyl N-[3-amino-6-methyl-1-(4-phenylmethoxyphenyl)hept-5-en-3-yl]carbamate

C26H36N2O3 — CID 70163514

IUPACtert-butyl N-[3-amino-6-methyl-1-(4-phenylmethoxyphenyl)hept-5-en-3-yl]carbamate
SMILESCC(C)=CCC(N)(CCc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C26H36N2O3/c1-20(2)15-17-26(27,28-24(29)31-25(3,4)5)18-16-21-11-13-23(14-12-21)30-19-22-9-7-6-8-10-22/h6-15H,16-19,27H2,1-5H3,(H,28,29)
InChIKeyYXWYYZJBMJCMMO-UHFFFAOYSA-N
MW424.59 g/mol
LogP5.73
Rot. Bonds9

About tert-butyl N-[3-amino-6-methyl-1-(4-phenylmethoxyphenyl)hept-5-en-3-yl]carbamate

tert-butyl N-[3-amino-6-methyl-1-(4-phenylmethoxyphenyl)hept-5-en-3-yl]carbamate (PubChem CID 70163514) has the molecular formula C26H36N2O3 and a molecular weight of 424.59 g/mol. Its IUPAC name is tert-butyl N-[3-amino-6-methyl-1-(4-phenylmethoxyphenyl)hept-5-en-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-amino-6-methyl-1-(4-phenylmethoxyphenyl)hept-5-en-3-yl]carbamate
PubChem CID70163514
Molecular FormulaC26H36N2O3
Molecular Weight424.59 g/mol
Exact Mass424.27
IUPAC Nametert-butyl N-[3-amino-6-methyl-1-(4-phenylmethoxyphenyl)hept-5-en-3-yl]carbamate
SMILESCC(C)=CCC(N)(CCc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C26H36N2O3/c1-20(2)15-17-26(27,28-24(29)31-25(3,4)5)18-16-21-11-13-23(14-12-21)30-19-22-9-7-6-8-10-22/h6-15H,16-19,27H2,1-5H3,(H,28,29)
InChIKeyYXWYYZJBMJCMMO-UHFFFAOYSA-N
XLogP5.73
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.59
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl N-[3-amino-6-methyl-1-(4-phenylmethoxyphenyl)hept-5-en-3-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(E,2S)-5-hydroxy-4-methyl-1-(4-phenylmethoxyphenyl)pent-3-en-2-yl]carbamate
CID 54576618
tert-butyl N-[(2R)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 51356831
tert-butyl N-[(2R)-1-(4-phenylmethoxyphenyl)but-3-en-2-yl]carbamate
CID 51357113
(2R)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(4-phenylmethoxyphenyl)pentanoic acid
CID 66700357
2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 21222063
tert-butyl N-[1-bromo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 19261588
tert-butyl N-[(2S)-1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 15517726
tert-butyl N-[2-(4-phenylmethoxyanilino)ethyl]carbamate
CID 54527689
(2R,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylmethoxyphenyl)butanoic acid
CID 51357665
2-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoic acid
CID 22284629
tert-butyl N-[(2R)-3,4-dihydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate
CID 51357391
(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 6917544

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-amino-6-methyl-1-(4-phenylmethoxyphenyl)hept-5-en-3-yl]carbamate?
The IUPAC name of tert-butyl N-[3-amino-6-methyl-1-(4-phenylmethoxyphenyl)hept-5-en-3-yl]carbamate (CID 70163514) is tert-butyl N-[3-amino-6-methyl-1-(4-phenylmethoxyphenyl)hept-5-en-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-amino-6-methyl-1-(4-phenylmethoxyphenyl)hept-5-en-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-amino-6-methyl-1-(4-phenylmethoxyphenyl)hept-5-en-3-yl]carbamate is CC(C)=CCC(N)(CCc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-amino-6-methyl-1-(4-phenylmethoxyphenyl)hept-5-en-3-yl]carbamate?
The InChIKey is YXWYYZJBMJCMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O3/c1-20(2)15-17-26(27,28-24(29)31-25(3,4)5)18-16-21-11-13-23(14-12-21)30-19-22-9-7-6-8-10-22/h6-15H,16-19,27H2,1-5H3,(H,28,29).
What are the key properties of tert-butyl N-[3-amino-6-methyl-1-(4-phenylmethoxyphenyl)hept-5-en-3-yl]carbamate?
tert-butyl N-[3-amino-6-methyl-1-(4-phenylmethoxyphenyl)hept-5-en-3-yl]carbamate has a molecular weight of 424.59 g/mol, XLogP of 5.73, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-amino-6-methyl-1-(4-phenylmethoxyphenyl)hept-5-en-3-yl]carbamate is sourced from PubChem (CID 70163514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).