[(E,1R,2R)-7-(2-aminoanilino)-1-(4-hydroxynaphthalen-1-yl)-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate

C32H33N3O4S — CID 23892441

IUPAC[(E,1R,2R)-7-(2-aminoanilino)-1-(4-hydroxynaphthalen-1-yl)-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
SMILESCSc1ccc(NC(=O)O[C@@H](c2ccc(O)c3ccccc23)[C@H](C)CC/C=C/C(=O)Nc2ccccc2N)cc1
InChIInChI=1S/C32H33N3O4S/c1-21(9-3-8-14-30(37)35-28-13-7-6-12-27(28)33)31(26-19-20-29(36)25-11-5-4-10-24(25)26)39-32(38)34-22-15-17-23(40-2)18-16-22/h4-8,10-21,31,36H,3,9,33H2,1-2H3,(H,34,38)(H,35,37)/b14-8+/t21-,31-/m1/s1
InChIKeyWJMQRENFDBIRPP-OKDJGPMNSA-N
MW555.70 g/mol
LogP7.75
Rot. Bonds10

About [(E,1R,2R)-7-(2-aminoanilino)-1-(4-hydroxynaphthalen-1-yl)-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate

[(E,1R,2R)-7-(2-aminoanilino)-1-(4-hydroxynaphthalen-1-yl)-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate (PubChem CID 23892441) has the molecular formula C32H33N3O4S and a molecular weight of 555.70 g/mol. Its IUPAC name is [(E,1R,2R)-7-(2-aminoanilino)-1-(4-hydroxynaphthalen-1-yl)-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate.

Molecular Properties

Compound Name[(E,1R,2R)-7-(2-aminoanilino)-1-(4-hydroxynaphthalen-1-yl)-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
PubChem CID23892441
Molecular FormulaC32H33N3O4S
Molecular Weight555.70 g/mol
Exact Mass555.22
IUPAC Name[(E,1R,2R)-7-(2-aminoanilino)-1-(4-hydroxynaphthalen-1-yl)-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
SMILESCSc1ccc(NC(=O)O[C@@H](c2ccc(O)c3ccccc23)[C@H](C)CC/C=C/C(=O)Nc2ccccc2N)cc1
InChIInChI=1S/C32H33N3O4S/c1-21(9-3-8-14-30(37)35-28-13-7-6-12-27(28)33)31(26-19-20-29(36)25-11-5-4-10-24(25)26)39-32(38)34-22-15-17-23(40-2)18-16-22/h4-8,10-21,31,36H,3,9,33H2,1-2H3,(H,34,38)(H,35,37)/b14-8+/t21-,31-/m1/s1
InChIKeyWJMQRENFDBIRPP-OKDJGPMNSA-N
XLogP7.75
TPSA113.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.70
LogP ≤ 57.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(E,1S,2R)-7-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23976530
[(E,1R,2S)-7-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23778830
[(E,1R,2S)-7-(2-aminoanilino)-1-(3-fluoro-4-hydroxyphenyl)-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23864884
[(E,1R,2R)-7-(2-aminoanilino)-2-ethoxy-1-(4-hydroxynaphthalen-1-yl)-7-oxohept-5-enyl] N-(4-methylphenyl)carbamate
CID 23976415
(E,6R,7S)-7-(4-hydroxynaphthalen-1-yl)-6-methyl-7-(phenylcarbamoyloxy)hept-2-enoic acid
CID 23749599
[(E,1R,2R)-7-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-2-methoxy-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23836534
[(E,1R)-7-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23749818
[(E,1R,2S)-7-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-methyl-7-oxohept-5-enyl] N-(4-methylphenyl)carbamate
CID 23976498
[(E,1S,2R)-7-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-methyl-7-oxohept-5-enyl] N-(4-methylphenyl)carbamate
CID 23920539
[(E,1S,2R)-7-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-2-methyl-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate
CID 23778666
[(E,1S,2S)-5-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23807875
[(E,1S,2R)-5-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23778873

Frequently Asked Questions

What is the IUPAC name of [(E,1R,2R)-7-(2-aminoanilino)-1-(4-hydroxynaphthalen-1-yl)-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate?
The IUPAC name of [(E,1R,2R)-7-(2-aminoanilino)-1-(4-hydroxynaphthalen-1-yl)-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate (CID 23892441) is [(E,1R,2R)-7-(2-aminoanilino)-1-(4-hydroxynaphthalen-1-yl)-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate.
What is the SMILES notation for [(E,1R,2R)-7-(2-aminoanilino)-1-(4-hydroxynaphthalen-1-yl)-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate?
The canonical SMILES for [(E,1R,2R)-7-(2-aminoanilino)-1-(4-hydroxynaphthalen-1-yl)-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate is CSc1ccc(NC(=O)O[C@@H](c2ccc(O)c3ccccc23)[C@H](C)CC/C=C/C(=O)Nc2ccccc2N)cc1.
What is the InChIKey of [(E,1R,2R)-7-(2-aminoanilino)-1-(4-hydroxynaphthalen-1-yl)-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate?
The InChIKey is WJMQRENFDBIRPP-OKDJGPMNSA-N. The full InChI is InChI=1S/C32H33N3O4S/c1-21(9-3-8-14-30(37)35-28-13-7-6-12-27(28)33)31(26-19-20-29(36)25-11-5-4-10-24(25)26)39-32(38)34-22-15-17-23(40-2)18-16-22/h4-8,10-21,31,36H,3,9,33H2,1-2H3,(H,34,38)(H,35,37)/b14-8+/t21-,31-/m1/s1.
What are the key properties of [(E,1R,2R)-7-(2-aminoanilino)-1-(4-hydroxynaphthalen-1-yl)-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate?
[(E,1R,2R)-7-(2-aminoanilino)-1-(4-hydroxynaphthalen-1-yl)-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate has a molecular weight of 555.70 g/mol, XLogP of 7.75, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,1R,2R)-7-(2-aminoanilino)-1-(4-hydroxynaphthalen-1-yl)-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate is sourced from PubChem (CID 23892441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).