N-tert-butyl-5,6-dihydroxy-2-[(4-methoxyphenyl)methyl-[(E)-3-phenylprop-2-enoyl]amino]hexanamide

C27H36N2O5 — CID 102361152

IUPACN-tert-butyl-5,6-dihydroxy-2-[(4-methoxyphenyl)methyl-[(E)-3-phenylprop-2-enoyl]amino]hexanamide
SMILESCOc1ccc(CN(C(=O)/C=C/c2ccccc2)C(CCC(O)CO)C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C27H36N2O5/c1-27(2,3)28-26(33)24(16-13-22(31)19-30)29(18-21-10-14-23(34-4)15-11-21)25(32)17-12-20-8-6-5-7-9-20/h5-12,14-15,17,22,24,30-31H,13,16,18-19H2,1-4H3,(H,28,33)/b17-12+
InChIKeyJADFBNNOTGNJIB-SFQUDFHCSA-N
MW468.59 g/mol
LogP3.15
Rot. Bonds11

About N-tert-butyl-5,6-dihydroxy-2-[(4-methoxyphenyl)methyl-[(E)-3-phenylprop-2-enoyl]amino]hexanamide

N-tert-butyl-5,6-dihydroxy-2-[(4-methoxyphenyl)methyl-[(E)-3-phenylprop-2-enoyl]amino]hexanamide (PubChem CID 102361152) has the molecular formula C27H36N2O5 and a molecular weight of 468.59 g/mol. Its IUPAC name is N-tert-butyl-5,6-dihydroxy-2-[(4-methoxyphenyl)methyl-[(E)-3-phenylprop-2-enoyl]amino]hexanamide.

Molecular Properties

Compound NameN-tert-butyl-5,6-dihydroxy-2-[(4-methoxyphenyl)methyl-[(E)-3-phenylprop-2-enoyl]amino]hexanamide
PubChem CID102361152
Molecular FormulaC27H36N2O5
Molecular Weight468.59 g/mol
Exact Mass468.26
IUPAC NameN-tert-butyl-5,6-dihydroxy-2-[(4-methoxyphenyl)methyl-[(E)-3-phenylprop-2-enoyl]amino]hexanamide
SMILESCOc1ccc(CN(C(=O)/C=C/c2ccccc2)C(CCC(O)CO)C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C27H36N2O5/c1-27(2,3)28-26(33)24(16-13-22(31)19-30)29(18-21-10-14-23(34-4)15-11-21)25(32)17-12-20-8-6-5-7-9-20/h5-12,14-15,17,22,24,30-31H,13,16,18-19H2,1-4H3,(H,28,33)/b17-12+
InChIKeyJADFBNNOTGNJIB-SFQUDFHCSA-N
XLogP3.15
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.59
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-tert-butyl-5,6-dihydroxy-2-[(4-methoxyphenyl)methyl-[(E)-3-phenylprop-2-enoyl]amino]hexanamide 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

N-tert-butyl-2-[[2-(4-methoxyphenyl)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133147683
N-tert-butyl-2-[(4-methoxyphenyl)methyl-(3-phenylsulfanylpropanoyl)amino]butanamide
CID 132612002
2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide
CID 132742678
N-tert-butyl-2-[(4-methoxyphenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132742681
N-tert-butyl-2-[(4-methoxyphenyl)methyl-[2-(2-methylphenyl)acetyl]amino]propanamide
CID 132704907
2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-tert-butylbutanamide
CID 132642590
(2R)-N-tert-butyl-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 125059819
N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]butanamide
CID 132707963
N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]butanamide
CID 132711821
N-tert-butyl-2-[[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133147563
N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133262689
(E)-N-benzyl-3-[3,4-bis(prop-2-enoxy)phenyl]-N-[(1S)-2-(tert-butylamino)-2-oxo-1-(4-prop-2-enoxyphenyl)ethyl]prop-2-enamide
CID 177484124

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-5,6-dihydroxy-2-[(4-methoxyphenyl)methyl-[(E)-3-phenylprop-2-enoyl]amino]hexanamide?
The IUPAC name of N-tert-butyl-5,6-dihydroxy-2-[(4-methoxyphenyl)methyl-[(E)-3-phenylprop-2-enoyl]amino]hexanamide (CID 102361152) is N-tert-butyl-5,6-dihydroxy-2-[(4-methoxyphenyl)methyl-[(E)-3-phenylprop-2-enoyl]amino]hexanamide.
What is the SMILES notation for N-tert-butyl-5,6-dihydroxy-2-[(4-methoxyphenyl)methyl-[(E)-3-phenylprop-2-enoyl]amino]hexanamide?
The canonical SMILES for N-tert-butyl-5,6-dihydroxy-2-[(4-methoxyphenyl)methyl-[(E)-3-phenylprop-2-enoyl]amino]hexanamide is COc1ccc(CN(C(=O)/C=C/c2ccccc2)C(CCC(O)CO)C(=O)NC(C)(C)C)cc1.
What is the InChIKey of N-tert-butyl-5,6-dihydroxy-2-[(4-methoxyphenyl)methyl-[(E)-3-phenylprop-2-enoyl]amino]hexanamide?
The InChIKey is JADFBNNOTGNJIB-SFQUDFHCSA-N. The full InChI is InChI=1S/C27H36N2O5/c1-27(2,3)28-26(33)24(16-13-22(31)19-30)29(18-21-10-14-23(34-4)15-11-21)25(32)17-12-20-8-6-5-7-9-20/h5-12,14-15,17,22,24,30-31H,13,16,18-19H2,1-4H3,(H,28,33)/b17-12+.
What are the key properties of N-tert-butyl-5,6-dihydroxy-2-[(4-methoxyphenyl)methyl-[(E)-3-phenylprop-2-enoyl]amino]hexanamide?
N-tert-butyl-5,6-dihydroxy-2-[(4-methoxyphenyl)methyl-[(E)-3-phenylprop-2-enoyl]amino]hexanamide has a molecular weight of 468.59 g/mol, XLogP of 3.15, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-5,6-dihydroxy-2-[(4-methoxyphenyl)methyl-[(E)-3-phenylprop-2-enoyl]amino]hexanamide is sourced from PubChem (CID 102361152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).