4-[4-[3-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)propanoylamino]-2-methylbutan-2-yl]oxy-2,2-dimethyl-N-[4-(4-methylphenoxy)butyl]butanamide

C34H49N3O6 — CID 91377694

IUPAC4-[4-[3-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)propanoylamino]-2-methylbutan-2-yl]oxy-2,2-dimethyl-N-[4-(4-methylphenoxy)butyl]butanamide
SMILESCc1ccc(OCCCCNC(=O)C(C)(C)CCOC(C)(C)CCNC(=O)CCn2c(O)c3c(c2O)C2C=CC3C2)cc1
InChIInChI=1S/C34H49N3O6/c1-23-8-12-26(13-9-23)42-20-7-6-17-36-32(41)33(2,3)16-21-43-34(4,5)15-18-35-27(38)14-19-37-30(39)28-24-10-11-25(22-24)29(28)31(37)40/h8-13,24-25,39-40H,6-7,14-22H2,1-5H3,(H,35,38)(H,36,41)
InChIKeySZUHBPAIQJUMGC-UHFFFAOYSA-N
MW595.78 g/mol
LogP5.43
Rot. Bonds17

About 4-[4-[3-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)propanoylamino]-2-methylbutan-2-yl]oxy-2,2-dimethyl-N-[4-(4-methylphenoxy)butyl]butanamide

4-[4-[3-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)propanoylamino]-2-methylbutan-2-yl]oxy-2,2-dimethyl-N-[4-(4-methylphenoxy)butyl]butanamide (PubChem CID 91377694) has the molecular formula C34H49N3O6 and a molecular weight of 595.78 g/mol. Its IUPAC name is 4-[4-[3-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)propanoylamino]-2-methylbutan-2-yl]oxy-2,2-dimethyl-N-[4-(4-methylphenoxy)butyl]butanamide.

Molecular Properties

Compound Name4-[4-[3-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)propanoylamino]-2-methylbutan-2-yl]oxy-2,2-dimethyl-N-[4-(4-methylphenoxy)butyl]butanamide
PubChem CID91377694
Molecular FormulaC34H49N3O6
Molecular Weight595.78 g/mol
Exact Mass595.36
IUPAC Name4-[4-[3-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)propanoylamino]-2-methylbutan-2-yl]oxy-2,2-dimethyl-N-[4-(4-methylphenoxy)butyl]butanamide
SMILESCc1ccc(OCCCCNC(=O)C(C)(C)CCOC(C)(C)CCNC(=O)CCn2c(O)c3c(c2O)C2C=CC3C2)cc1
InChIInChI=1S/C34H49N3O6/c1-23-8-12-26(13-9-23)42-20-7-6-17-36-32(41)33(2,3)16-21-43-34(4,5)15-18-35-27(38)14-19-37-30(39)28-24-10-11-25(22-24)29(28)31(37)40/h8-13,24-25,39-40H,6-7,14-22H2,1-5H3,(H,35,38)(H,36,41)
InChIKeySZUHBPAIQJUMGC-UHFFFAOYSA-N
XLogP5.43
TPSA122.05 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.78
LogP ≤ 55.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[4-[3-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)propanoylamino]-2-methylbutan-2-yl]oxy-2,2-dimethyl-N-[4-(4-methylphenoxy)butyl]butanamide with MolForge

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Related Compounds

N-[4-(4-aminophenoxy)butyl]-4-[1-[3-(1,3-dioxo-4,7-epoxyisoindol-2-yl)propanoylamino]-3,4,5-trimethylhexan-3-yl]oxy-2,2-dimethylbutanamide
CID 123953321
4-(methylamino)-N-[4-(4-methylphenoxy)butyl]butanamide
CID 119722655
N-(4-hydroxybutyl)-4-(4-methylphenoxy)butanamide
CID 106843542
2-amino-2-methyl-N-[4-(4-methylphenoxy)butyl]pentanamide
CID 119722699
1,3-bis[4-(4-methylphenoxy)butyl]urea
CID 47093546
3-chloro-2,2-dimethyl-N-[2-(4-methylphenoxy)ethyl]propanamide
CID 82109933
4-(methylamino)-N-[3-(4-methylphenoxy)propyl]butanamide;hydrochloride
CID 119757236
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[4-(4-methylphenoxy)butyl]acetamide;hydrochloride
CID 119722676
N-[2-(4-methylphenoxy)ethyl]pentanamide
CID 19174784
5-(4-methoxyphenyl)-N-[4-(4-methylphenoxy)butyl]-5-oxopentanamide
CID 55972820
3-(2,5-dihydroxy-3-methylpyrrol-1-yl)-N-[2-[2-methyl-4-(3-methyl-6-oxoheptan-3-yl)oxybutan-2-yl]oxyethyl]propanamide
CID 123157989
1-amino-N-[4-(4-methylphenoxy)butyl]cyclopentane-1-carboxamide
CID 119288961

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)propanoylamino]-2-methylbutan-2-yl]oxy-2,2-dimethyl-N-[4-(4-methylphenoxy)butyl]butanamide?
The IUPAC name of 4-[4-[3-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)propanoylamino]-2-methylbutan-2-yl]oxy-2,2-dimethyl-N-[4-(4-methylphenoxy)butyl]butanamide (CID 91377694) is 4-[4-[3-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)propanoylamino]-2-methylbutan-2-yl]oxy-2,2-dimethyl-N-[4-(4-methylphenoxy)butyl]butanamide.
What is the SMILES notation for 4-[4-[3-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)propanoylamino]-2-methylbutan-2-yl]oxy-2,2-dimethyl-N-[4-(4-methylphenoxy)butyl]butanamide?
The canonical SMILES for 4-[4-[3-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)propanoylamino]-2-methylbutan-2-yl]oxy-2,2-dimethyl-N-[4-(4-methylphenoxy)butyl]butanamide is Cc1ccc(OCCCCNC(=O)C(C)(C)CCOC(C)(C)CCNC(=O)CCn2c(O)c3c(c2O)C2C=CC3C2)cc1.
What is the InChIKey of 4-[4-[3-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)propanoylamino]-2-methylbutan-2-yl]oxy-2,2-dimethyl-N-[4-(4-methylphenoxy)butyl]butanamide?
The InChIKey is SZUHBPAIQJUMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49N3O6/c1-23-8-12-26(13-9-23)42-20-7-6-17-36-32(41)33(2,3)16-21-43-34(4,5)15-18-35-27(38)14-19-37-30(39)28-24-10-11-25(22-24)29(28)31(37)40/h8-13,24-25,39-40H,6-7,14-22H2,1-5H3,(H,35,38)(H,36,41).
What are the key properties of 4-[4-[3-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)propanoylamino]-2-methylbutan-2-yl]oxy-2,2-dimethyl-N-[4-(4-methylphenoxy)butyl]butanamide?
4-[4-[3-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)propanoylamino]-2-methylbutan-2-yl]oxy-2,2-dimethyl-N-[4-(4-methylphenoxy)butyl]butanamide has a molecular weight of 595.78 g/mol, XLogP of 5.43, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)propanoylamino]-2-methylbutan-2-yl]oxy-2,2-dimethyl-N-[4-(4-methylphenoxy)butyl]butanamide is sourced from PubChem (CID 91377694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).